SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/25bp_2-e92f9238/inputs/seq.fa: 2 curr_seq: _AUAAGUUACAAUUGCGGAUGCGCCGAA_ curr_seq: _UAUUCAAUGUUAACGCCUACGCGGCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAAGUUACAAUUGCGGAUGCGCCGAA chainId: B, chainSeq: UAUUCAAUGUUAACGCCUACGCGGCAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 27 nucleotides chain B contains 27 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((.._ chain: 2: _))))))))))))))))))))))))).._ nucl1: 24, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 17, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 12, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 11, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 42 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 43 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 44 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 51 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 54.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 54.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1049.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1049.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088395 (E_RNA) where: Base-Base interactions energy: -7.583 where: short stacking energy: -7.583 Base-Backbone interact. energy: -0.000 local terms energy: -210.950710 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1235.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 32.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -346.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.663277 (E_RNA) where: Base-Base interactions energy: -223.986 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.108 local terms energy: -141.667383 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 19.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.807216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.807216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.388152 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -122.925 Base-Backbone interact. energy: -0.120 local terms energy: -144.707309 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 24.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -330.945782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.945782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.009369 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -108.519 Base-Backbone interact. energy: -0.031 local terms energy: -151.334002 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -319.699614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.561654 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -100.671 Base-Backbone interact. energy: -1.559 local terms energy: -130.573285 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 33.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -326.342289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.253498 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.952 local terms energy: -153.179629 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 31.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -272.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.486336 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -91.651 Base-Backbone interact. energy: 1.015 local terms energy: -123.609952 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 28.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -254.246359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.739203 (E_RNA) where: Base-Base interactions energy: -155.643 where: short stacking energy: -72.181 Base-Backbone interact. energy: -1.608 local terms energy: -120.488324 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 23.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -232.308227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.308227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.568178 (E_RNA) where: Base-Base interactions energy: -153.822 where: short stacking energy: -91.435 Base-Backbone interact. energy: -1.458 local terms energy: -116.636042 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 39.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -264.449832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.449832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522392 (E_RNA) where: Base-Base interactions energy: -185.913 where: short stacking energy: -86.896 Base-Backbone interact. energy: 2.664 local terms energy: -113.272507 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 32.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -208.067718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.067718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.689268 (E_RNA) where: Base-Base interactions energy: -118.761 where: short stacking energy: -58.755 Base-Backbone interact. energy: 1.317 local terms energy: -128.245203 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 37.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -351.902573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.902573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280988 (E_RNA) where: Base-Base interactions energy: -208.433 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.539 local terms energy: -167.309248 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 24.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -385.336531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.336531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.385264 (E_RNA) where: Base-Base interactions energy: -246.750 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.975 local terms energy: -156.086559 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 18.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -370.477275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917414 (E_RNA) where: Base-Base interactions energy: -227.015 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.734 local terms energy: -170.613769 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 26.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -357.321978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212437 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -105.380 Base-Backbone interact. energy: -1.581 local terms energy: -145.194250 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 19.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -339.251626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.251626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.441749 (E_RNA) where: Base-Base interactions energy: -222.405 where: short stacking energy: -106.867 Base-Backbone interact. energy: 0.493 local terms energy: -141.529555 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 24.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -305.397601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920798 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -107.858 Base-Backbone interact. energy: -1.365 local terms energy: -144.994452 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 29.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -307.076296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.076296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.000731 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -100.745 Base-Backbone interact. energy: -1.140 local terms energy: -131.271404 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 25.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -287.184780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.184780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.847986 (E_RNA) where: Base-Base interactions energy: -188.566 where: short stacking energy: -86.412 Base-Backbone interact. energy: -0.997 local terms energy: -124.164799 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 25.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -220.554892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.554892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.611348 (E_RNA) where: Base-Base interactions energy: -137.022 where: short stacking energy: -62.513 Base-Backbone interact. energy: -0.886 local terms energy: -112.042335 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 29.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -251.761533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.761533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.315645 (E_RNA) where: Base-Base interactions energy: -165.786 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.655 local terms energy: -122.874957 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 37.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -366.546723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.546723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100890 (E_RNA) where: Base-Base interactions energy: -209.867 where: short stacking energy: -123.891 Base-Backbone interact. energy: -1.130 local terms energy: -179.029176 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 22.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -406.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.376991 (E_RNA) where: Base-Base interactions energy: -255.475 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.048 local terms energy: -167.853850 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 17.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -396.809612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.809612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.666111 (E_RNA) where: Base-Base interactions energy: -252.113 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.465 local terms energy: -160.088118 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 15.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -343.795464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.795464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.070633 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -102.379 Base-Backbone interact. energy: -1.911 local terms energy: -147.874648 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 23.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -344.737819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.737819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.668612 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -107.286 Base-Backbone interact. energy: 0.972 local terms energy: -124.886742 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 16.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -309.524653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.524653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460781 (E_RNA) where: Base-Base interactions energy: -189.193 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.147 local terms energy: -142.120719 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 21.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -324.481297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.958200 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.790 local terms energy: -144.049727 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 24.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -264.976697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.976697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.713855 (E_RNA) where: Base-Base interactions energy: -191.164 where: short stacking energy: -100.173 Base-Backbone interact. energy: 0.689 local terms energy: -106.239488 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 31.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -309.563070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.563070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.967900 (E_RNA) where: Base-Base interactions energy: -202.206 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.419 local terms energy: -136.216498 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 26.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -242.256650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.256650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.766201 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.260 local terms energy: -104.877116 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 25.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -402.996723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.996723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.762342 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.728 local terms energy: -169.929490 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 22.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -381.406434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.406434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834700 (E_RNA) where: Base-Base interactions energy: -248.943 where: short stacking energy: -130.475 Base-Backbone interact. energy: 0.911 local terms energy: -153.802689 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 20.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -407.810597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.390426 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -123.183 Base-Backbone interact. energy: -1.911 local terms energy: -168.604694 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 21.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -365.850629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.651753 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.087 local terms energy: -137.341552 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 17.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -334.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.234720 (E_RNA) where: Base-Base interactions energy: -229.515 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.400 local terms energy: -131.319826 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 26.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -348.442955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.442955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.369087 (E_RNA) where: Base-Base interactions energy: -238.067 where: short stacking energy: -119.696 Base-Backbone interact. energy: -1.636 local terms energy: -132.666240 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 23.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -298.730993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.730993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.196565 (E_RNA) where: Base-Base interactions energy: -195.899 where: short stacking energy: -91.315 Base-Backbone interact. energy: -0.119 local terms energy: -133.384118 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 29.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -334.507591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.505894 (E_RNA) where: Base-Base interactions energy: -217.846 where: short stacking energy: -111.149 Base-Backbone interact. energy: -1.407 local terms energy: -148.253724 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 32.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -297.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098485 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -88.068 Base-Backbone interact. energy: -1.151 local terms energy: -139.100198 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 29.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -185.595428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.595428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.207360 (E_RNA) where: Base-Base interactions energy: -120.313 where: short stacking energy: -60.861 Base-Backbone interact. energy: 0.415 local terms energy: -106.309263 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 40.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -422.889078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.889078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908253 (E_RNA) where: Base-Base interactions energy: -278.503 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.870 local terms energy: -161.535101 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 18.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -389.447384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.447384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.889855 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -116.666 Base-Backbone interact. energy: -1.081 local terms energy: -152.999041 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 23.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -412.775914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.775914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.811758 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.109 local terms energy: -164.001881 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 18.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -364.148392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.148392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.803840 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.242 local terms energy: -149.365593 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 24.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -366.029588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.029588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.441130 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.226 local terms energy: -149.358208 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 21.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -301.937488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.937488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.997552 (E_RNA) where: Base-Base interactions energy: -210.228 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.756 local terms energy: -116.013116 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 25.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -356.851783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.851783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.525956 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.651 local terms energy: -141.707480 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 23.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -296.890058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.890058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182318 (E_RNA) where: Base-Base interactions energy: -198.818 where: short stacking energy: -89.218 Base-Backbone interact. energy: -0.656 local terms energy: -135.708167 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 38.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -287.498308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.350967 (E_RNA) where: Base-Base interactions energy: -193.692 where: short stacking energy: -112.458 Base-Backbone interact. energy: 2.093 local terms energy: -124.751259 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 28.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -209.517670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.341263 (E_RNA) where: Base-Base interactions energy: -148.885 where: short stacking energy: -57.153 Base-Backbone interact. energy: -1.167 local terms energy: -97.289319 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 37.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -417.222113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.222113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.478054 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.990 local terms energy: -161.915353 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 21.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -440.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.132534 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.108 local terms energy: -171.280758 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 12.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -365.599278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.529788 (E_RNA) where: Base-Base interactions energy: -228.393 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.020 local terms energy: -163.135342 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 25.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -384.534279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.534279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.413768 (E_RNA) where: Base-Base interactions energy: -273.271 where: short stacking energy: -128.559 Base-Backbone interact. energy: -1.136 local terms energy: -144.007224 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 33.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -367.814319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427076 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -118.899 Base-Backbone interact. energy: -1.342 local terms energy: -141.628492 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 23.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -385.354069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.354069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.163444 (E_RNA) where: Base-Base interactions energy: -242.965 where: short stacking energy: -122.407 Base-Backbone interact. energy: -1.639 local terms energy: -162.559166 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 21.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -289.203184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.203184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.752557 (E_RNA) where: Base-Base interactions energy: -191.277 where: short stacking energy: -100.679 Base-Backbone interact. energy: 0.260 local terms energy: -129.735451 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 31.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -338.160389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.160389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555670 (E_RNA) where: Base-Base interactions energy: -231.282 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.979 local terms energy: -135.504400 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 29.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -294.200747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.245971 (E_RNA) where: Base-Base interactions energy: -190.507 where: short stacking energy: -93.013 Base-Backbone interact. energy: -0.211 local terms energy: -131.528157 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 28.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -236.537022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.537022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.024905 (E_RNA) where: Base-Base interactions energy: -179.903 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.966 local terms energy: -92.906655 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 36.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -475.227188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.227188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.087155 (E_RNA) where: Base-Base interactions energy: -302.784 where: short stacking energy: -153.354 Base-Backbone interact. energy: -1.418 local terms energy: -182.885254 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -412.167971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.167971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.622434 (E_RNA) where: Base-Base interactions energy: -265.724 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.182 local terms energy: -163.715844 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 17.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -417.466362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.466362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.781365 (E_RNA) where: Base-Base interactions energy: -278.044 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.311 local terms energy: -159.425826 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 20.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -336.761518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.458489 (E_RNA) where: Base-Base interactions energy: -219.440 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.937 local terms energy: -145.080609 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 28.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -368.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.642908 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.305 local terms energy: -153.353973 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 18.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -364.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.716508 (E_RNA) where: Base-Base interactions energy: -242.847 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.428 local terms energy: -147.441101 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 26.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -351.245896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.364030 (E_RNA) where: Base-Base interactions energy: -249.216 where: short stacking energy: -128.699 Base-Backbone interact. energy: -0.619 local terms energy: -130.145714 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 28.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -268.955144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.308244 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -83.154 Base-Backbone interact. energy: 0.919 local terms energy: -118.673331 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 28.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -301.963185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.012737 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -82.107 Base-Backbone interact. energy: -0.892 local terms energy: -127.799199 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 33.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -261.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.612742 (E_RNA) where: Base-Base interactions energy: -182.857 where: short stacking energy: -86.584 Base-Backbone interact. energy: 1.063 local terms energy: -120.818604 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 40.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -461.112357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.112357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.422877 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.772 local terms energy: -175.633913 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 15.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -436.598079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.598079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.935186 (E_RNA) where: Base-Base interactions energy: -291.529 where: short stacking energy: -129.965 Base-Backbone interact. energy: -1.664 local terms energy: -159.515204 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 15.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -408.821130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.821130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.603352 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.638 local terms energy: -154.459565 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 18.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -391.119492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.817525 (E_RNA) where: Base-Base interactions energy: -253.052 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.746 local terms energy: -159.605461 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 21.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -353.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750040 (E_RNA) where: Base-Base interactions energy: -227.200 where: short stacking energy: -100.021 Base-Backbone interact. energy: -2.362 local terms energy: -153.908655 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 29.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -386.842235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.931901 (E_RNA) where: Base-Base interactions energy: -242.252 where: short stacking energy: -133.066 Base-Backbone interact. energy: -1.598 local terms energy: -163.080995 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 20.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -361.194683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.144390 (E_RNA) where: Base-Base interactions energy: -229.090 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.275 local terms energy: -155.779523 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 23.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -328.531904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.531904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037977 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.557 local terms energy: -136.637972 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 28.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -285.901111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.195223 (E_RNA) where: Base-Base interactions energy: -185.367 where: short stacking energy: -82.778 Base-Backbone interact. energy: 0.610 local terms energy: -121.641451 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 20.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -246.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.038461 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -85.202 Base-Backbone interact. energy: 0.946 local terms energy: -110.060392 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 31.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -463.873017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.873017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.433561 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -156.633 Base-Backbone interact. energy: -1.989 local terms energy: -178.477456 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 16.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -446.886510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.886510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.801187 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.148 local terms energy: -174.389191 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 12.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -426.136556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.136556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.218286 (E_RNA) where: Base-Base interactions energy: -293.077 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.165 local terms energy: -158.976013 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 26.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -369.885368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.885368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102012 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.894 local terms energy: -159.673801 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 21.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -360.706978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.377726 (E_RNA) where: Base-Base interactions energy: -250.859 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.965 local terms energy: -135.553873 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 26.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.607218 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.094 local terms energy: -151.491854 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -385.882432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.882432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.890106 (E_RNA) where: Base-Base interactions energy: -249.168 where: short stacking energy: -122.912 Base-Backbone interact. energy: -0.669 local terms energy: -157.052566 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 21.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -350.983728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.983728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.040409 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.490 local terms energy: -137.318722 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 20.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -268.144651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171715 (E_RNA) where: Base-Base interactions energy: -180.534 where: short stacking energy: -94.014 Base-Backbone interact. energy: 0.404 local terms energy: -123.041682 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 35.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -274.050959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.050959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.256797 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -87.843 Base-Backbone interact. energy: 0.812 local terms energy: -116.637019 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 25.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -484.675718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.675718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.264941 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.035 local terms energy: -171.322354 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 15.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -464.803457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.803457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953124 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.142 local terms energy: -180.671781 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 21.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -434.088109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.088109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.767108 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.103 local terms energy: -178.650891 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 21.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -398.633304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.925883 (E_RNA) where: Base-Base interactions energy: -278.870 where: short stacking energy: -135.905 Base-Backbone interact. energy: 0.248 local terms energy: -151.303053 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 31.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -369.276647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.276647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084271 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -113.264 Base-Backbone interact. energy: 0.129 local terms energy: -141.887136 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 22.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -385.913951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.382540 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.802 local terms energy: -151.663837 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 17.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -385.480803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.480803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.421010 (E_RNA) where: Base-Base interactions energy: -252.659 where: short stacking energy: -133.561 Base-Backbone interact. energy: 0.041 local terms energy: -154.803326 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 21.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -314.902232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.902232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.382009 (E_RNA) where: Base-Base interactions energy: -217.031 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.634 local terms energy: -124.717068 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 27.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -264.264776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.264776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.358526 (E_RNA) where: Base-Base interactions energy: -175.245 where: short stacking energy: -76.570 Base-Backbone interact. energy: 1.331 local terms energy: -120.445221 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 30.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -301.231857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.231857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.964613 (E_RNA) where: Base-Base interactions energy: -189.828 where: short stacking energy: -102.513 Base-Backbone interact. energy: 0.702 local terms energy: -139.838529 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 27.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -474.598804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966291 (E_RNA) where: Base-Base interactions energy: -312.963 where: short stacking energy: -145.458 Base-Backbone interact. energy: -1.003 local terms energy: -176.413838 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 15.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -469.756290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.756290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763331 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -145.010 Base-Backbone interact. energy: 0.146 local terms energy: -177.308112 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 21.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -426.733055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.733055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.500573 (E_RNA) where: Base-Base interactions energy: -279.541 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.449 local terms energy: -168.510440 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 21.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -424.355078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.355078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.765876 (E_RNA) where: Base-Base interactions energy: -301.184 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.130 local terms energy: -146.451571 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 23.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -389.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.989927 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.399 local terms energy: -162.807827 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 20.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -329.377120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608473 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.313 local terms energy: -154.047950 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 28.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -379.430583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.430583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.182985 (E_RNA) where: Base-Base interactions energy: -247.249 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.751 local terms energy: -151.182670 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -308.537510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.537510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.344958 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.992 local terms energy: -145.712914 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 25.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -338.028898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.028898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.103658 (E_RNA) where: Base-Base interactions energy: -228.327 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.889 local terms energy: -131.887762 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 23.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -253.575176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.575176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.522728 (E_RNA) where: Base-Base interactions energy: -152.718 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.911 local terms energy: -131.893479 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 31.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -481.575699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.575699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.507562 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.541 local terms energy: -180.379665 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -452.223294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.223294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.992248 (E_RNA) where: Base-Base interactions energy: -313.282 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.023 local terms energy: -158.687964 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -456.566303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.566303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.896048 (E_RNA) where: Base-Base interactions energy: -298.303 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.485 local terms energy: -177.107554 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 19.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -412.052323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598656 (E_RNA) where: Base-Base interactions energy: -274.045 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.300 local terms energy: -157.253356 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 19.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -413.165435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.165435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.606358 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.840 local terms energy: -161.722390 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 27.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -344.123911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.123911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.196398 (E_RNA) where: Base-Base interactions energy: -215.623 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.348 local terms energy: -152.225488 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 24.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.754631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.754631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.328915 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -127.876 Base-Backbone interact. energy: -0.409 local terms energy: -147.163283 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 18.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -391.574401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.574401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.113842 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -124.237 Base-Backbone interact. energy: -0.391 local terms energy: -176.896329 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 24.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -290.223353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.223353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527117 (E_RNA) where: Base-Base interactions energy: -192.365 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.029 local terms energy: -127.133358 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 29.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -256.604011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.604011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160111 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -82.961 Base-Backbone interact. energy: 3.681 local terms energy: -122.491587 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 25.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -462.026383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.599203 (E_RNA) where: Base-Base interactions energy: -291.078 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.188 local terms energy: -190.333139 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 19.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -471.236888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.236888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.846504 (E_RNA) where: Base-Base interactions energy: -304.544 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.115 local terms energy: -179.571284 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -464.347483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.833923 (E_RNA) where: Base-Base interactions energy: -306.251 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.087 local terms energy: -181.495581 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 23.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -402.066827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.066827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.484061 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.607 local terms energy: -169.253495 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 18.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -416.980955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.980955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.934902 (E_RNA) where: Base-Base interactions energy: -293.767 where: short stacking energy: -122.458 Base-Backbone interact. energy: -0.921 local terms energy: -146.506245 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 22.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -351.329066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.329066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868143 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -109.618 Base-Backbone interact. energy: 0.251 local terms energy: -125.991615 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 25.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -379.549876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.549876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.506044 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.760 local terms energy: -156.176898 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 21.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -381.699199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.699199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.252727 (E_RNA) where: Base-Base interactions energy: -247.038 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.305 local terms energy: -157.909624 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 23.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -298.318881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.318881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.699119 (E_RNA) where: Base-Base interactions energy: -187.800 where: short stacking energy: -93.397 Base-Backbone interact. energy: -1.546 local terms energy: -140.354021 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 31.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -249.917062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.917062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.293278 (E_RNA) where: Base-Base interactions energy: -176.007 where: short stacking energy: -83.869 Base-Backbone interact. energy: 3.167 local terms energy: -118.453064 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 41.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -483.895738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.895738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.669689 (E_RNA) where: Base-Base interactions energy: -317.715 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.125 local terms energy: -182.829061 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 16.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -472.234557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.234557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.946258 (E_RNA) where: Base-Base interactions energy: -314.588 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.139 local terms energy: -174.598784 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 16.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -446.006551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.151317 (E_RNA) where: Base-Base interactions energy: -276.796 where: short stacking energy: -154.141 Base-Backbone interact. energy: 0.174 local terms energy: -183.528928 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 14.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -427.117270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.129295 (E_RNA) where: Base-Base interactions energy: -273.676 where: short stacking energy: -127.811 Base-Backbone interact. energy: 1.427 local terms energy: -174.984784 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -388.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.401708 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.884 local terms energy: -160.612036 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 25.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -387.204052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.204052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.413930 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -132.189 Base-Backbone interact. energy: 0.501 local terms energy: -156.856816 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 21.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -326.436240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.436240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.513200 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -98.231 Base-Backbone interact. energy: -1.218 local terms energy: -131.014278 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 30.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -406.772887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.942330 (E_RNA) where: Base-Base interactions energy: -264.724 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.023 local terms energy: -162.195590 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 20.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -312.898623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.898623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.745827 (E_RNA) where: Base-Base interactions energy: -207.380 where: short stacking energy: -115.649 Base-Backbone interact. energy: -1.295 local terms energy: -124.070871 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 19.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -253.880521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.880521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.306215 (E_RNA) where: Base-Base interactions energy: -166.337 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.094 local terms energy: -130.874990 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 43.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -491.352040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.352040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.516529 (E_RNA) where: Base-Base interactions energy: -337.489 where: short stacking energy: -144.513 Base-Backbone interact. energy: 0.113 local terms energy: -172.141387 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 18.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -473.664977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.664977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.443592 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.397 local terms energy: -175.473842 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -444.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.355784 (E_RNA) where: Base-Base interactions energy: -281.139 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.324 local terms energy: -179.892919 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -423.910019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.910019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.097193 (E_RNA) where: Base-Base interactions energy: -269.897 where: short stacking energy: -135.917 Base-Backbone interact. energy: -1.396 local terms energy: -170.904279 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 18.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -422.388235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.388235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.276110 (E_RNA) where: Base-Base interactions energy: -278.836 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.433 local terms energy: -168.007486 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 24.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -374.454637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.454637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.238428 (E_RNA) where: Base-Base interactions energy: -258.342 where: short stacking energy: -133.929 Base-Backbone interact. energy: 1.181 local terms energy: -140.077971 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 22.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -379.886373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.700542 (E_RNA) where: Base-Base interactions energy: -250.097 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.552 local terms energy: -152.051411 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 22.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -323.135524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.808831 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -92.546 Base-Backbone interact. energy: -1.255 local terms energy: -126.875130 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 26.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -311.408889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.039089 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -106.300 Base-Backbone interact. energy: -1.979 local terms energy: -120.750708 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 24.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -236.595387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.595387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.845009 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -84.866 Base-Backbone interact. energy: 0.732 local terms energy: -92.450092 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 31.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -473.904665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.835816 (E_RNA) where: Base-Base interactions energy: -320.852 where: short stacking energy: -146.722 Base-Backbone interact. energy: -1.431 local terms energy: -171.553552 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 19.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -476.753220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.753220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.392501 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.329 local terms energy: -175.958989 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 20.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -443.442049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368748 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -151.739 Base-Backbone interact. energy: -1.260 local terms energy: -158.698647 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 22.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -436.205354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.205354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448993 (E_RNA) where: Base-Base interactions energy: -279.888 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.559 local terms energy: -174.002873 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 18.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -431.460918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.460918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.114431 (E_RNA) where: Base-Base interactions energy: -287.821 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.946 local terms energy: -161.348215 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 18.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -405.506876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.597282 (E_RNA) where: Base-Base interactions energy: -269.915 where: short stacking energy: -121.504 Base-Backbone interact. energy: -1.507 local terms energy: -157.329367 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 21.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -388.018428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.018428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.521568 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -136.348 Base-Backbone interact. energy: -1.216 local terms energy: -160.867621 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 30.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -342.663526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.663526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.694750 (E_RNA) where: Base-Base interactions energy: -235.505 where: short stacking energy: -119.950 Base-Backbone interact. energy: -1.026 local terms energy: -129.163748 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 23.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -272.198049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.198049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.266848 (E_RNA) where: Base-Base interactions energy: -189.488 where: short stacking energy: -101.897 Base-Backbone interact. energy: -2.840 local terms energy: -117.938774 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 38.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -235.237027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.237027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.418209 (E_RNA) where: Base-Base interactions energy: -146.300 where: short stacking energy: -73.230 Base-Backbone interact. energy: -1.351 local terms energy: -129.767342 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 42.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -479.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673619 (E_RNA) where: Base-Base interactions energy: -318.994 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.998 local terms energy: -174.681102 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 15.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -451.540978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.409089 (E_RNA) where: Base-Base interactions energy: -283.244 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.630 local terms energy: -183.534865 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 15.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -458.905240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.905240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582423 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -152.605 Base-Backbone interact. energy: -1.099 local terms energy: -181.668061 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 16.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -448.522095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.522095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.450357 (E_RNA) where: Base-Base interactions energy: -285.825 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.407 local terms energy: -183.217796 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 20.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -415.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.297242 (E_RNA) where: Base-Base interactions energy: -268.497 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.294 local terms energy: -160.506042 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 13.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -397.613633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.322753 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.562 local terms energy: -158.218018 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 24.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -397.392049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.392049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.088399 (E_RNA) where: Base-Base interactions energy: -260.834 where: short stacking energy: -118.612 Base-Backbone interact. energy: 0.587 local terms energy: -157.841037 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 20.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -351.421304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.421304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067701 (E_RNA) where: Base-Base interactions energy: -230.206 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.416 local terms energy: -148.445736 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 27.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -294.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738469 (E_RNA) where: Base-Base interactions energy: -208.142 where: short stacking energy: -93.799 Base-Backbone interact. energy: 5.323 local terms energy: -118.920049 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 27.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -247.280487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.280487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339126 (E_RNA) where: Base-Base interactions energy: -149.231 where: short stacking energy: -83.008 Base-Backbone interact. energy: -1.551 local terms energy: -129.557385 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 33.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -475.012210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271116 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.628 local terms energy: -169.258636 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 17.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -481.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361415 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.461 local terms energy: -178.066205 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 17.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -468.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.397994 (E_RNA) where: Base-Base interactions energy: -299.117 where: short stacking energy: -152.879 Base-Backbone interact. energy: -1.885 local terms energy: -186.395524 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -434.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.209371 (E_RNA) where: Base-Base interactions energy: -284.783 where: short stacking energy: -154.343 Base-Backbone interact. energy: 2.850 local terms energy: -179.933556 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 27.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -402.669083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.669083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.668042 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.441 local terms energy: -166.169959 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 22.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -398.043739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.043739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.289089 (E_RNA) where: Base-Base interactions energy: -255.084 where: short stacking energy: -137.099 Base-Backbone interact. energy: -1.541 local terms energy: -161.664130 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 20.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -406.709557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.709557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.254163 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -134.053 Base-Backbone interact. energy: -0.009 local terms energy: -155.053564 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -331.020362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.020362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987311 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -111.193 Base-Backbone interact. energy: 1.871 local terms energy: -130.533100 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 23.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -294.071043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.387944 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -91.550 Base-Backbone interact. energy: 0.579 local terms energy: -123.255885 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 24.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -256.049082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.049082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.711912 (E_RNA) where: Base-Base interactions energy: -177.297 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.668 local terms energy: -112.747020 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 34.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -502.130169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.130169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777047 (E_RNA) where: Base-Base interactions energy: -321.834 where: short stacking energy: -173.066 Base-Backbone interact. energy: -3.691 local terms energy: -193.251214 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 16.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -457.027792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.027792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267297 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.147 local terms energy: -171.285679 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -466.106839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.106839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263952 (E_RNA) where: Base-Base interactions energy: -305.842 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.880 local terms energy: -180.541848 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 21.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -443.541534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.541534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622430 (E_RNA) where: Base-Base interactions energy: -296.765 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.447 local terms energy: -165.410502 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 19.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -424.081374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.081374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.773716 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.634 local terms energy: -167.410437 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -391.044178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.044178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.364189 (E_RNA) where: Base-Base interactions energy: -262.207 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.668 local terms energy: -148.488291 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 20.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -409.604882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.604882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.300273 (E_RNA) where: Base-Base interactions energy: -276.517 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.319 local terms energy: -147.464431 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 14.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -322.469556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.469556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.750150 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -109.922 Base-Backbone interact. energy: -1.419 local terms energy: -137.590319 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 32.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -278.810549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.810549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865237 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -95.113 Base-Backbone interact. energy: -1.280 local terms energy: -120.926275 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 28.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -267.694041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.694041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.528770 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -101.302 Base-Backbone interact. energy: 2.606 local terms energy: -125.015040 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 30.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -504.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.107707 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.765 local terms energy: -196.713673 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 14.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -472.118327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.118327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.731449 (E_RNA) where: Base-Base interactions energy: -311.299 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.177 local terms energy: -180.255246 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 19.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -445.619349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.619349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054154 (E_RNA) where: Base-Base interactions energy: -295.663 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.053 local terms energy: -169.337542 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 19.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -426.700606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594110 (E_RNA) where: Base-Base interactions energy: -288.388 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.042 local terms energy: -156.164711 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 17.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -425.854350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.854350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.143248 (E_RNA) where: Base-Base interactions energy: -274.666 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.855 local terms energy: -169.621433 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 19.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -423.467304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.467304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469068 (E_RNA) where: Base-Base interactions energy: -279.230 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.773 local terms energy: -161.465963 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 18.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -364.683992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.683992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003773 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -118.288 Base-Backbone interact. energy: -2.298 local terms energy: -144.283226 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 28.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -350.186574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.730439 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -105.828 Base-Backbone interact. energy: -0.035 local terms energy: -154.977253 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 29.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -305.539027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.680635 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.761 local terms energy: -118.014927 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 28.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -267.837919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.837919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474492 (E_RNA) where: Base-Base interactions energy: -180.136 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.062 local terms energy: -125.276206 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 37.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -499.230328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392677 (E_RNA) where: Base-Base interactions energy: -334.128 where: short stacking energy: -178.941 Base-Backbone interact. energy: -0.393 local terms energy: -180.872145 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 16.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -468.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.642192 (E_RNA) where: Base-Base interactions energy: -304.615 where: short stacking energy: -162.916 Base-Backbone interact. energy: -1.190 local terms energy: -188.837063 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 26.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -442.143370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.143370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.339912 (E_RNA) where: Base-Base interactions energy: -294.680 where: short stacking energy: -154.183 Base-Backbone interact. energy: 0.224 local terms energy: -170.883717 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 23.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -424.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847721 (E_RNA) where: Base-Base interactions energy: -280.987 where: short stacking energy: -135.372 Base-Backbone interact. energy: -1.060 local terms energy: -161.800494 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 19.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -445.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.226734 (E_RNA) where: Base-Base interactions energy: -299.268 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.897 local terms energy: -163.061801 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 17.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -427.684895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051426 (E_RNA) where: Base-Base interactions energy: -284.012 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.254 local terms energy: -159.785593 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -343.858201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.858201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.992435 (E_RNA) where: Base-Base interactions energy: -206.600 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.134 local terms energy: -155.258162 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 18.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -359.973415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.973415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.846007 (E_RNA) where: Base-Base interactions energy: -238.549 where: short stacking energy: -116.044 Base-Backbone interact. energy: 0.339 local terms energy: -142.636159 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 20.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -330.795556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.795556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.676725 (E_RNA) where: Base-Base interactions energy: -224.490 where: short stacking energy: -107.323 Base-Backbone interact. energy: -0.967 local terms energy: -134.219736 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 28.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -277.910840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.910840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.193849 (E_RNA) where: Base-Base interactions energy: -182.321 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.488 local terms energy: -129.385165 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 34.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -498.778170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.778170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558100 (E_RNA) where: Base-Base interactions energy: -317.305 where: short stacking energy: -164.310 Base-Backbone interact. energy: -1.437 local terms energy: -191.816164 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -474.941595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612388 (E_RNA) where: Base-Base interactions energy: -316.077 where: short stacking energy: -165.070 Base-Backbone interact. energy: -2.072 local terms energy: -176.464051 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 19.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -447.153510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.153510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.663751 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -147.764 Base-Backbone interact. energy: 0.144 local terms energy: -162.335997 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 17.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -443.489265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.489265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.149239 (E_RNA) where: Base-Base interactions energy: -291.779 where: short stacking energy: -141.890 Base-Backbone interact. energy: 0.525 local terms energy: -168.894893 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 16.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -383.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.500202 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.975 local terms energy: -157.746037 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 32.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -431.877490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.877490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.523112 (E_RNA) where: Base-Base interactions energy: -283.233 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.118 local terms energy: -164.172143 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 15.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -361.260581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.260581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168003 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -126.270 Base-Backbone interact. energy: -1.549 local terms energy: -151.618220 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 30.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -360.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.508634 (E_RNA) where: Base-Base interactions energy: -237.717 where: short stacking energy: -113.489 Base-Backbone interact. energy: 0.148 local terms energy: -147.887854 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 23.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -312.209823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.209823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.053159 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -95.786 Base-Backbone interact. energy: 0.488 local terms energy: -154.514760 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 32.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -301.405524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.405524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.801989 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.301 local terms energy: -133.474353 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -508.429096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.429096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314514 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -176.425 Base-Backbone interact. energy: 3.801 local terms energy: -171.281287 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -464.621076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.621076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.172794 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.268 local terms energy: -188.715280 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 20.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -466.135958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.135958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.779254 (E_RNA) where: Base-Base interactions energy: -319.839 where: short stacking energy: -157.076 Base-Backbone interact. energy: 0.202 local terms energy: -167.142572 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 20.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -452.892274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.168802 (E_RNA) where: Base-Base interactions energy: -315.650 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.476 local terms energy: -163.042488 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 26.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -449.546200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.546200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.649135 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -159.737 Base-Backbone interact. energy: 0.048 local terms energy: -169.727360 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 17.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -366.787889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316525 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -120.381 Base-Backbone interact. energy: 3.220 local terms energy: -151.116451 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 23.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -380.566198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.566198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.844934 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -114.512 Base-Backbone interact. energy: 0.549 local terms energy: -157.087598 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 20.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -360.287531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.287531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.982722 (E_RNA) where: Base-Base interactions energy: -231.084 where: short stacking energy: -117.016 Base-Backbone interact. energy: 1.874 local terms energy: -161.772341 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 30.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -299.802327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.802327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256875 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.190 local terms energy: -133.900160 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 28.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -313.322838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.322838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.328745 (E_RNA) where: Base-Base interactions energy: -214.157 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.398 local terms energy: -127.774494 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 29.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -512.367378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291644 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.844 local terms energy: -187.855674 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 13.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -479.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866782 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.692 local terms energy: -191.173178 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 20.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -468.644448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.644448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.534856 (E_RNA) where: Base-Base interactions energy: -297.233 where: short stacking energy: -153.873 Base-Backbone interact. energy: 0.273 local terms energy: -187.574865 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 15.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -446.882661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.882661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.086588 (E_RNA) where: Base-Base interactions energy: -292.811 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.464 local terms energy: -180.811587 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 27.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -441.697947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.812119 (E_RNA) where: Base-Base interactions energy: -287.635 where: short stacking energy: -146.204 Base-Backbone interact. energy: 0.713 local terms energy: -167.890186 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -396.152188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.152188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704435 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -126.782 Base-Backbone interact. energy: -0.735 local terms energy: -151.874084 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 19.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -373.973778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.973778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.746581 (E_RNA) where: Base-Base interactions energy: -241.653 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.122 local terms energy: -148.971641 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 16.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -378.954673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.954673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849160 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.616 local terms energy: -153.746519 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 18.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -292.947177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.947177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183478 (E_RNA) where: Base-Base interactions energy: -194.345 where: short stacking energy: -103.228 Base-Backbone interact. energy: -1.814 local terms energy: -129.023983 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 32.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -308.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.714730 (E_RNA) where: Base-Base interactions energy: -202.003 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.828 local terms energy: -134.883893 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 29.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -501.174808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.003134 (E_RNA) where: Base-Base interactions energy: -337.934 where: short stacking energy: -168.449 Base-Backbone interact. energy: -1.869 local terms energy: -176.200537 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -470.412668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.412668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300551 (E_RNA) where: Base-Base interactions energy: -322.628 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.554 local terms energy: -175.223761 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 24.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -452.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.184663 (E_RNA) where: Base-Base interactions energy: -299.772 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.281 local terms energy: -169.131840 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 17.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -440.555034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.555034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.210743 (E_RNA) where: Base-Base interactions energy: -285.729 where: short stacking energy: -159.070 Base-Backbone interact. energy: -1.303 local terms energy: -172.179259 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 18.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -429.167858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.167858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276693 (E_RNA) where: Base-Base interactions energy: -274.956 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.554 local terms energy: -166.767111 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 13.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -442.608521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.523539 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.974 local terms energy: -163.784677 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 18.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -357.310013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.310013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.567803 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -118.736 Base-Backbone interact. energy: -2.818 local terms energy: -142.709044 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 29.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -338.316548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.316548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.206870 (E_RNA) where: Base-Base interactions energy: -229.984 where: short stacking energy: -107.214 Base-Backbone interact. energy: -1.037 local terms energy: -129.185895 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 21.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -346.703559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754159 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -107.851 Base-Backbone interact. energy: -0.256 local terms energy: -151.447683 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 26.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -308.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.058552 (E_RNA) where: Base-Base interactions energy: -204.044 where: short stacking energy: -99.463 Base-Backbone interact. energy: -0.090 local terms energy: -126.924579 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 22.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -502.969872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.969872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204370 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -166.091 Base-Backbone interact. energy: -2.236 local terms energy: -181.549015 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -473.234337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567667 (E_RNA) where: Base-Base interactions energy: -308.703 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.037 local terms energy: -181.827065 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 17.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -452.844524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.844524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.882502 (E_RNA) where: Base-Base interactions energy: -294.602 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.869 local terms energy: -176.730352 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 19.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -434.844067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.844067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.682081 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.238 local terms energy: -176.631974 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 15.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -423.564677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.564677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014102 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.785 local terms energy: -165.261334 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 14.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -433.417843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.417843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.954568 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.020 local terms energy: -159.626246 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 17.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -376.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.794862 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.225 local terms energy: -140.776514 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 19.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -361.787691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.787691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.189551 (E_RNA) where: Base-Base interactions energy: -239.417 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.119 local terms energy: -140.653577 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -290.177975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.177975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.372491 (E_RNA) where: Base-Base interactions energy: -192.461 where: short stacking energy: -100.612 Base-Backbone interact. energy: -2.033 local terms energy: -124.877825 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 29.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -304.342697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.342697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.740400 (E_RNA) where: Base-Base interactions energy: -191.826 where: short stacking energy: -104.167 Base-Backbone interact. energy: -1.643 local terms energy: -136.271945 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 25.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -507.566562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053484 (E_RNA) where: Base-Base interactions energy: -329.778 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.080 local terms energy: -190.195403 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -457.241731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.241731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.047700 (E_RNA) where: Base-Base interactions energy: -303.910 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.735 local terms energy: -176.401937 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 23.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -458.581720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.581720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.364715 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.132 local terms energy: -156.972193 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 15.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -447.305962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.687296 (E_RNA) where: Base-Base interactions energy: -290.266 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.223 local terms energy: -172.198673 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 15.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -474.625260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.625260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526624 (E_RNA) where: Base-Base interactions energy: -302.322 where: short stacking energy: -157.156 Base-Backbone interact. energy: -1.378 local terms energy: -184.826021 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -418.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908875 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.596 local terms energy: -150.311866 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 22.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -399.204258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.204258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.273021 (E_RNA) where: Base-Base interactions energy: -261.780 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.329 local terms energy: -160.164380 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 23.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -364.473849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.473849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.707936 (E_RNA) where: Base-Base interactions energy: -232.785 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.471 local terms energy: -152.451406 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 21.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -298.744245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.308977 (E_RNA) where: Base-Base interactions energy: -199.632 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.013 local terms energy: -125.664217 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 26.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -263.428175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.428175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.389063 (E_RNA) where: Base-Base interactions energy: -161.454 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.038 local terms energy: -122.896444 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 20.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -505.253615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350032 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.453 local terms energy: -185.264959 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 12.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -481.291817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158903 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.147 local terms energy: -169.846409 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 17.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -489.086311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.246298 (E_RNA) where: Base-Base interactions energy: -334.515 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.150 local terms energy: -172.582040 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 18.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -488.696979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.696979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933248 (E_RNA) where: Base-Base interactions energy: -323.025 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.293 local terms energy: -179.614547 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -414.766450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.766450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.206230 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.761 local terms energy: -157.533469 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 14.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -399.017741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.017741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725392 (E_RNA) where: Base-Base interactions energy: -275.032 where: short stacking energy: -121.090 Base-Backbone interact. energy: 2.630 local terms energy: -149.322934 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 22.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -391.382385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.382385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.761750 (E_RNA) where: Base-Base interactions energy: -252.910 where: short stacking energy: -128.652 Base-Backbone interact. energy: 1.341 local terms energy: -162.192600 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 22.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -344.211655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.277892 (E_RNA) where: Base-Base interactions energy: -234.768 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.603 local terms energy: -131.906530 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 23.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -293.437901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.437901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.546701 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -98.117 Base-Backbone interact. energy: -0.351 local terms energy: -138.984129 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 29.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -270.088667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.088667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.114615 (E_RNA) where: Base-Base interactions energy: -179.421 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.917 local terms energy: -124.776651 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 35.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -519.062036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.062036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273251 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -180.216 Base-Backbone interact. energy: -1.780 local terms energy: -195.982594 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 17.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -492.066958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.066958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955349 (E_RNA) where: Base-Base interactions energy: -334.370 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.366 local terms energy: -175.219279 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -514.128712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.852329 (E_RNA) where: Base-Base interactions energy: -333.627 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.376 local terms energy: -193.848851 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: 13.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -472.121627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.202361 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.359 local terms energy: -174.612083 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 17.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -417.221639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.221639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.657395 (E_RNA) where: Base-Base interactions energy: -273.643 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.754 local terms energy: -165.260849 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 22.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -417.417696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.417696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.573976 (E_RNA) where: Base-Base interactions energy: -269.228 where: short stacking energy: -140.379 Base-Backbone interact. energy: 0.144 local terms energy: -164.489210 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 16.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -375.149551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.149551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.545003 (E_RNA) where: Base-Base interactions energy: -244.334 where: short stacking energy: -119.641 Base-Backbone interact. energy: -0.244 local terms energy: -154.977115 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 24.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -373.336144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.336144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.185152 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -128.917 Base-Backbone interact. energy: 1.072 local terms energy: -160.462301 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 25.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -306.046132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.046132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.641282 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.254 local terms energy: -128.510276 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 23.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -282.977112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.977112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.377290 (E_RNA) where: Base-Base interactions energy: -176.349 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.047 local terms energy: -131.981798 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 25.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -506.551989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.551989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.191203 (E_RNA) where: Base-Base interactions energy: -341.379 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.700 local terms energy: -181.112165 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 16.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -525.772623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990344 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -182.228 Base-Backbone interact. energy: -0.735 local terms energy: -196.912355 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -478.637915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.637915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062859 (E_RNA) where: Base-Base interactions energy: -324.510 where: short stacking energy: -153.588 Base-Backbone interact. energy: 0.509 local terms energy: -170.061943 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -474.157882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403026 (E_RNA) where: Base-Base interactions energy: -315.004 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.193 local terms energy: -175.206291 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 16.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -438.108585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.108585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857930 (E_RNA) where: Base-Base interactions energy: -297.994 where: short stacking energy: -152.580 Base-Backbone interact. energy: -1.001 local terms energy: -163.863092 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 24.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -387.416981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.773397 (E_RNA) where: Base-Base interactions energy: -251.476 where: short stacking energy: -128.884 Base-Backbone interact. energy: -0.725 local terms energy: -157.572943 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 22.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -371.914889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.914889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.464417 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.493 local terms energy: -149.571800 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 21.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -325.671755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.671755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620434 (E_RNA) where: Base-Base interactions energy: -219.425 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.809 local terms energy: -130.386345 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 24.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -322.611313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.597948 (E_RNA) where: Base-Base interactions energy: -211.498 where: short stacking energy: -116.062 Base-Backbone interact. energy: 1.691 local terms energy: -145.790559 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 32.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -272.011492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.772896 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.489 local terms energy: -117.267476 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -516.595464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702545 (E_RNA) where: Base-Base interactions energy: -345.553 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.950 local terms energy: -184.199569 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -499.570381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.570381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669328 (E_RNA) where: Base-Base interactions energy: -336.102 where: short stacking energy: -161.993 Base-Backbone interact. energy: -1.182 local terms energy: -182.384993 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 20.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -455.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299303 (E_RNA) where: Base-Base interactions energy: -301.641 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.671 local terms energy: -166.986804 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -438.028330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.028330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.663460 (E_RNA) where: Base-Base interactions energy: -294.844 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.207 local terms energy: -162.612566 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 19.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -442.088309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.088309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.959926 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.241 local terms energy: -162.231855 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 17.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -394.147041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.817798 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -124.219 Base-Backbone interact. energy: -1.183 local terms energy: -160.415930 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 21.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -398.547101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.547101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.034548 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.252 local terms energy: -162.971509 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 18.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -339.061473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.061473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.491256 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.360 local terms energy: -136.219919 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 30.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -318.913905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.913905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212204 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -98.010 Base-Backbone interact. energy: -0.624 local terms energy: -120.684807 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 21.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -263.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.866024 (E_RNA) where: Base-Base interactions energy: -176.660 where: short stacking energy: -93.196 Base-Backbone interact. energy: -1.048 local terms energy: -120.158253 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 34.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -543.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.121332 (E_RNA) where: Base-Base interactions energy: -354.889 where: short stacking energy: -175.954 Base-Backbone interact. energy: -0.412 local terms energy: -200.820034 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -494.937334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.937334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.758603 (E_RNA) where: Base-Base interactions energy: -337.751 where: short stacking energy: -170.108 Base-Backbone interact. energy: -1.147 local terms energy: -170.860182 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -466.203734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.203734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.184070 (E_RNA) where: Base-Base interactions energy: -303.743 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.068 local terms energy: -184.373487 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 21.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -454.177919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.177919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703986 (E_RNA) where: Base-Base interactions energy: -322.497 where: short stacking energy: -147.728 Base-Backbone interact. energy: 2.570 local terms energy: -156.776840 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 22.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -448.648468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.648468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.156416 (E_RNA) where: Base-Base interactions energy: -305.968 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.137 local terms energy: -160.051272 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 17.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -433.219554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.219554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.303587 (E_RNA) where: Base-Base interactions energy: -290.020 where: short stacking energy: -143.778 Base-Backbone interact. energy: 0.224 local terms energy: -157.507725 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -394.469294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.816382 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -119.588 Base-Backbone interact. energy: -1.412 local terms energy: -152.851241 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 26.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -330.568162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.980041 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -101.579 Base-Backbone interact. energy: -1.006 local terms energy: -142.843982 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 23.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -302.027213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.027213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387228 (E_RNA) where: Base-Base interactions energy: -195.294 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.153 local terms energy: -138.940175 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 32.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -310.710194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.710194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.209257 (E_RNA) where: Base-Base interactions energy: -218.593 where: short stacking energy: -108.519 Base-Backbone interact. energy: -1.293 local terms energy: -119.323792 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 28.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -542.107935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822442 (E_RNA) where: Base-Base interactions energy: -361.542 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.774 local terms energy: -192.506185 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 12.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -500.107994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.013109 (E_RNA) where: Base-Base interactions energy: -327.528 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.748 local terms energy: -185.736676 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 13.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -465.073094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.073094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.590781 (E_RNA) where: Base-Base interactions energy: -294.312 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.395 local terms energy: -186.883891 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 16.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -452.794348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.794348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.749666 (E_RNA) where: Base-Base interactions energy: -309.909 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.666 local terms energy: -163.174589 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 20.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -434.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.593484 (E_RNA) where: Base-Base interactions energy: -291.781 where: short stacking energy: -148.473 Base-Backbone interact. energy: 0.674 local terms energy: -167.487109 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 24.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -438.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.725920 (E_RNA) where: Base-Base interactions energy: -299.864 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.778 local terms energy: -162.084120 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 24.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -386.383932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.383932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.515762 (E_RNA) where: Base-Base interactions energy: -256.988 where: short stacking energy: -131.460 Base-Backbone interact. energy: -1.177 local terms energy: -148.370132 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 19.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -325.743987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.743987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537783 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.996 local terms energy: -142.125980 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 37.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -301.838341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.838341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.667064 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -98.053 Base-Backbone interact. energy: 0.777 local terms energy: -134.716273 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 23.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -281.669607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.669607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.054891 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -95.254 Base-Backbone interact. energy: -1.347 local terms energy: -134.638438 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 25.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -546.835999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439794 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.847 local terms energy: -195.463169 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -492.987792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.987792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.434441 (E_RNA) where: Base-Base interactions energy: -324.561 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.026 local terms energy: -182.847189 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -488.762845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154476 (E_RNA) where: Base-Base interactions energy: -326.701 where: short stacking energy: -167.489 Base-Backbone interact. energy: -1.518 local terms energy: -177.935564 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 17.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -446.908923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.784902 (E_RNA) where: Base-Base interactions energy: -309.784 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.751 local terms energy: -160.249728 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 23.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -436.206873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.206873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.606472 (E_RNA) where: Base-Base interactions energy: -275.986 where: short stacking energy: -129.487 Base-Backbone interact. energy: 0.079 local terms energy: -172.699171 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 12.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -431.272947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.272947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.857376 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.425 local terms energy: -177.316296 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 21.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -398.734086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.928997 (E_RNA) where: Base-Base interactions energy: -254.310 where: short stacking energy: -129.274 Base-Backbone interact. energy: 0.072 local terms energy: -166.690917 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 22.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -367.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737220 (E_RNA) where: Base-Base interactions energy: -251.040 where: short stacking energy: -120.402 Base-Backbone interact. energy: 0.371 local terms energy: -137.068300 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 20.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -332.943942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.973528 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.772 local terms energy: -129.417854 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 31.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -260.320154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.320154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.804100 (E_RNA) where: Base-Base interactions energy: -168.129 where: short stacking energy: -84.726 Base-Backbone interact. energy: -1.993 local terms energy: -118.682430 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 28.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -540.791690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900011 (E_RNA) where: Base-Base interactions energy: -351.941 where: short stacking energy: -183.618 Base-Backbone interact. energy: -0.851 local terms energy: -200.107821 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -497.361751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369096 (E_RNA) where: Base-Base interactions energy: -335.050 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.446 local terms energy: -177.872350 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -506.713876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.713876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666703 (E_RNA) where: Base-Base interactions energy: -334.186 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.829 local terms energy: -186.651256 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -453.585424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.585424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.630053 (E_RNA) where: Base-Base interactions energy: -313.763 where: short stacking energy: -134.531 Base-Backbone interact. energy: 6.495 local terms energy: -167.362214 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 21.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -462.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.527609 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.253 local terms energy: -171.791487 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -411.814556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.814556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493072 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -138.554 Base-Backbone interact. energy: 1.862 local terms energy: -170.223900 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 24.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -389.590653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.656818 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -140.120 Base-Backbone interact. energy: -1.182 local terms energy: -155.590077 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 18.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -361.017240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.017240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.665596 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -130.075 Base-Backbone interact. energy: -1.944 local terms energy: -141.874617 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 17.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -305.342989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.342989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.473220 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.860 local terms energy: -131.410711 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 29.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -309.530275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.530275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.319616 (E_RNA) where: Base-Base interactions energy: -210.798 where: short stacking energy: -100.640 Base-Backbone interact. energy: -1.721 local terms energy: -123.012922 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 24.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -547.854144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119615 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -190.837 Base-Backbone interact. energy: -0.262 local terms energy: -202.608524 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -497.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.355577 (E_RNA) where: Base-Base interactions energy: -332.173 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.715 local terms energy: -179.467517 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 14.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -479.023137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.113072 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.049 local terms energy: -167.067124 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 17.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -467.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.264420 (E_RNA) where: Base-Base interactions energy: -299.353 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.610 local terms energy: -184.300744 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 16.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -428.300886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.300886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.592051 (E_RNA) where: Base-Base interactions energy: -299.364 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.080 local terms energy: -151.147415 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 22.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -407.020814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.020814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.619782 (E_RNA) where: Base-Base interactions energy: -278.558 where: short stacking energy: -140.407 Base-Backbone interact. energy: -0.479 local terms energy: -151.603830 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 21.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -395.569700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.569700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.726302 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -126.934 Base-Backbone interact. energy: 1.945 local terms energy: -165.898775 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 27.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -379.627181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.693258 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.659 local terms energy: -142.893384 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 23.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -292.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279446 (E_RNA) where: Base-Base interactions energy: -195.634 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.170 local terms energy: -121.475964 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 24.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -315.860933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.860933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.896411 (E_RNA) where: Base-Base interactions energy: -216.136 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.757 local terms energy: -125.003682 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 26.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -524.821964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.166799 (E_RNA) where: Base-Base interactions energy: -347.965 where: short stacking energy: -175.338 Base-Backbone interact. energy: -1.000 local terms energy: -187.201934 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -529.227675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.227675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632912 (E_RNA) where: Base-Base interactions energy: -360.043 where: short stacking energy: -174.102 Base-Backbone interact. energy: 0.749 local terms energy: -182.339056 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 12.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -478.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876366 (E_RNA) where: Base-Base interactions energy: -311.836 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.008 local terms energy: -182.032590 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 15.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -457.869581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283137 (E_RNA) where: Base-Base interactions energy: -315.854 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.557 local terms energy: -159.872963 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -423.082549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.082549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.920269 (E_RNA) where: Base-Base interactions energy: -278.723 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.434 local terms energy: -166.762994 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 22.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -426.823899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.823899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176062 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -144.899 Base-Backbone interact. energy: -3.302 local terms energy: -158.388187 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 19.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -368.251705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.251705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.550869 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.471 local terms energy: -134.242626 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 23.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -370.229069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.229069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.940479 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.090 local terms energy: -147.647536 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 24.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -327.940796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.940796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.266822 (E_RNA) where: Base-Base interactions energy: -208.217 where: short stacking energy: -109.602 Base-Backbone interact. energy: 0.094 local terms energy: -148.143744 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 28.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -275.628277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.628277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.008993 (E_RNA) where: Base-Base interactions energy: -192.239 where: short stacking energy: -94.431 Base-Backbone interact. energy: 0.587 local terms energy: -116.356914 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 32.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -511.264010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529364 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.415 local terms energy: -185.682998 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -516.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643571 (E_RNA) where: Base-Base interactions energy: -350.086 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.498 local terms energy: -179.059927 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 13.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -488.965333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.965333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077251 (E_RNA) where: Base-Base interactions energy: -318.215 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.812 local terms energy: -187.050540 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 17.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -451.862618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.862618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.195145 (E_RNA) where: Base-Base interactions energy: -302.106 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.622 local terms energy: -161.467782 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -442.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946894 (E_RNA) where: Base-Base interactions energy: -296.081 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.094 local terms energy: -157.771941 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -377.530047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.530047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.654220 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -124.103 Base-Backbone interact. energy: -0.695 local terms energy: -164.710485 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 26.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -361.274088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.501640 (E_RNA) where: Base-Base interactions energy: -232.062 where: short stacking energy: -104.715 Base-Backbone interact. energy: 5.433 local terms energy: -153.872845 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 19.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -358.863572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.863572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.725729 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.680 local terms energy: -144.028390 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 25.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -359.527585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.250358 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.382 local terms energy: -133.153760 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 22.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -315.031670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.714712 (E_RNA) where: Base-Base interactions energy: -202.268 where: short stacking energy: -105.623 Base-Backbone interact. energy: -1.110 local terms energy: -140.336753 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 28.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -515.888346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.888346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356368 (E_RNA) where: Base-Base interactions energy: -346.959 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.440 local terms energy: -183.957436 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 15.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -500.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.389458 (E_RNA) where: Base-Base interactions energy: -334.635 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.506 local terms energy: -178.249092 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 13.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -481.583726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.583726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.996475 (E_RNA) where: Base-Base interactions energy: -321.217 where: short stacking energy: -163.817 Base-Backbone interact. energy: 1.804 local terms energy: -175.583013 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 13.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -482.101665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.503276 (E_RNA) where: Base-Base interactions energy: -315.368 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.019 local terms energy: -185.116759 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -389.350136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.350136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.550027 (E_RNA) where: Base-Base interactions energy: -254.245 where: short stacking energy: -132.235 Base-Backbone interact. energy: 0.903 local terms energy: -157.207910 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 21.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -427.495294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.495294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.814907 (E_RNA) where: Base-Base interactions energy: -287.795 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.097 local terms energy: -156.923105 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -370.577001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.577001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.653816 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -128.728 Base-Backbone interact. energy: 0.890 local terms energy: -146.381614 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 25.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -381.393556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.955864 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -120.020 Base-Backbone interact. energy: -1.651 local terms energy: -149.711750 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 22.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -322.757991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.757991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.493665 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -94.821 Base-Backbone interact. energy: 1.214 local terms energy: -140.074067 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -299.705398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.705398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.915725 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.822 local terms energy: -119.877395 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 31.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -527.008237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291308 (E_RNA) where: Base-Base interactions energy: -344.952 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.380 local terms energy: -194.959982 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 13.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -528.629951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.629951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699260 (E_RNA) where: Base-Base interactions energy: -359.084 where: short stacking energy: -178.968 Base-Backbone interact. energy: -0.446 local terms energy: -182.169124 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 13.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -453.793039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.716240 (E_RNA) where: Base-Base interactions energy: -289.975 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.326 local terms energy: -180.415039 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 16.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -475.323459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.323459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127706 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.112 local terms energy: -163.648480 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -436.516851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.516851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170091 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.181 local terms energy: -180.680721 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 23.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -411.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.400271 (E_RNA) where: Base-Base interactions energy: -274.198 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.765 local terms energy: -161.437204 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 24.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -372.746060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.669180 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -115.548 Base-Backbone interact. energy: 1.297 local terms energy: -151.968577 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 24.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -349.358620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.887901 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.569 local terms energy: -135.355374 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 22.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -318.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.572527 (E_RNA) where: Base-Base interactions energy: -212.308 where: short stacking energy: -104.999 Base-Backbone interact. energy: -1.009 local terms energy: -129.255686 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 24.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -293.306658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.529325 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -93.792 Base-Backbone interact. energy: 3.164 local terms energy: -128.528878 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 28.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -528.176121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432092 (E_RNA) where: Base-Base interactions energy: -350.761 where: short stacking energy: -169.721 Base-Backbone interact. energy: -1.984 local terms energy: -187.687130 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 12.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -522.498926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.498926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.532086 (E_RNA) where: Base-Base interactions energy: -341.689 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.974 local terms energy: -192.869103 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 13.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -465.880154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.880154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592991 (E_RNA) where: Base-Base interactions energy: -309.787 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.027 local terms energy: -175.779086 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 19.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -435.727255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.727255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.961638 (E_RNA) where: Base-Base interactions energy: -283.632 where: short stacking energy: -137.235 Base-Backbone interact. energy: -1.690 local terms energy: -167.639573 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 17.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -434.589746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.589746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.515437 (E_RNA) where: Base-Base interactions energy: -278.432 where: short stacking energy: -149.462 Base-Backbone interact. energy: -1.810 local terms energy: -175.273233 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 20.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -408.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.563803 (E_RNA) where: Base-Base interactions energy: -284.294 where: short stacking energy: -135.781 Base-Backbone interact. energy: -1.789 local terms energy: -147.481033 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 25.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -373.128625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.399365 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -126.537 Base-Backbone interact. energy: -1.529 local terms energy: -140.987627 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 26.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -365.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.499891 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -127.422 Base-Backbone interact. energy: 0.269 local terms energy: -147.866710 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 20.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -322.466122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.406512 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -108.072 Base-Backbone interact. energy: -1.311 local terms energy: -143.521050 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 25.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -309.013115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924683 (E_RNA) where: Base-Base interactions energy: -213.410 where: short stacking energy: -97.670 Base-Backbone interact. energy: 0.372 local terms energy: -119.886118 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 23.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -516.452408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350876 (E_RNA) where: Base-Base interactions energy: -345.392 where: short stacking energy: -173.030 Base-Backbone interact. energy: -1.910 local terms energy: -183.049022 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 13.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -540.304263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795323 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.002 local terms energy: -197.217787 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 11.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -477.990358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.990358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982927 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.951 local terms energy: -180.378946 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 19.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -438.482243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.482243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.768157 (E_RNA) where: Base-Base interactions energy: -287.238 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.490 local terms energy: -171.040678 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 20.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -440.995134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.995134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.381157 (E_RNA) where: Base-Base interactions energy: -292.227 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.817 local terms energy: -169.337105 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 21.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -419.109522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.462982 (E_RNA) where: Base-Base interactions energy: -279.497 where: short stacking energy: -125.524 Base-Backbone interact. energy: -1.325 local terms energy: -158.641475 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 20.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -364.868984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.234342 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.864 local terms energy: -152.587220 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 25.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -332.926623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.540195 (E_RNA) where: Base-Base interactions energy: -230.503 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.347 local terms energy: -131.690580 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 29.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -363.385642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.385642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.557757 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -126.475 Base-Backbone interact. energy: 2.493 local terms energy: -135.938019 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 21.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -337.529057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.529057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.506224 (E_RNA) where: Base-Base interactions energy: -225.331 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.293 local terms energy: -134.882216 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 22.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -535.335088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983520 (E_RNA) where: Base-Base interactions energy: -350.556 where: short stacking energy: -179.635 Base-Backbone interact. energy: -0.049 local terms energy: -196.378011 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 11.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -508.773973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.773973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.113933 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -168.455 Base-Backbone interact. energy: -1.419 local terms energy: -179.240876 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 19.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -479.919954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.919954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.415989 (E_RNA) where: Base-Base interactions energy: -323.511 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.741 local terms energy: -176.163688 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 20.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -446.977821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051707 (E_RNA) where: Base-Base interactions energy: -290.420 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.012 local terms energy: -172.619736 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -408.926558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.926558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.441936 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.861 local terms energy: -160.378220 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 18.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -449.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.277601 (E_RNA) where: Base-Base interactions energy: -294.203 where: short stacking energy: -145.004 Base-Backbone interact. energy: -1.001 local terms energy: -171.073653 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 17.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -383.750758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.371089 (E_RNA) where: Base-Base interactions energy: -257.739 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.711 local terms energy: -152.921819 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 27.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -340.084546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078920 (E_RNA) where: Base-Base interactions energy: -232.800 where: short stacking energy: -114.781 Base-Backbone interact. energy: -2.004 local terms energy: -124.274197 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 18.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -339.014842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.014842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.425872 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.460 local terms energy: -132.366875 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 20.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -323.201323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.201323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703830 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.787 local terms energy: -119.800031 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 21.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -550.898732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314321 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.599 local terms energy: -194.131923 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -504.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.639354 (E_RNA) where: Base-Base interactions energy: -332.579 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.449 local terms energy: -183.611617 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -500.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355115 (E_RNA) where: Base-Base interactions energy: -333.165 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.335 local terms energy: -184.855505 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 17.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -462.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221455 (E_RNA) where: Base-Base interactions energy: -310.845 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.403 local terms energy: -169.051712 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -420.080285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.080285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.056401 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -131.201 Base-Backbone interact. energy: 2.824 local terms energy: -147.372053 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 16.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -471.890097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.890097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.333265 (E_RNA) where: Base-Base interactions energy: -295.485 where: short stacking energy: -155.042 Base-Backbone interact. energy: -1.217 local terms energy: -183.322203 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -370.185596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.185596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.943489 (E_RNA) where: Base-Base interactions energy: -252.670 where: short stacking energy: -125.827 Base-Backbone interact. energy: -1.660 local terms energy: -141.613882 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 25.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -374.191881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984968 (E_RNA) where: Base-Base interactions energy: -238.969 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.609 local terms energy: -155.406777 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 20.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -337.715409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.715409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.452974 (E_RNA) where: Base-Base interactions energy: -230.962 where: short stacking energy: -115.652 Base-Backbone interact. energy: 0.760 local terms energy: -130.250920 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 22.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -316.551024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.551024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.102011 (E_RNA) where: Base-Base interactions energy: -227.194 where: short stacking energy: -104.423 Base-Backbone interact. energy: -1.314 local terms energy: -116.594617 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 28.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -541.958265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.958265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627820 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -169.708 Base-Backbone interact. energy: -1.014 local terms energy: -200.504935 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -497.208645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.009924 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.343 local terms energy: -179.709632 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 18.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -510.462783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.462783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765775 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.012 local terms energy: -177.479507 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 17.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -450.068362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.518178 (E_RNA) where: Base-Base interactions energy: -290.927 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.118 local terms energy: -178.473496 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 19.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -460.810583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.810583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.322051 (E_RNA) where: Base-Base interactions energy: -303.110 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.675 local terms energy: -171.899371 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 13.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -403.144292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.144292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.509862 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.782 local terms energy: -167.844744 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 21.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -382.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.036186 (E_RNA) where: Base-Base interactions energy: -233.888 where: short stacking energy: -127.096 Base-Backbone interact. energy: 2.595 local terms energy: -170.743760 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 19.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -352.442387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.442387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.532104 (E_RNA) where: Base-Base interactions energy: -242.755 where: short stacking energy: -121.032 Base-Backbone interact. energy: -1.243 local terms energy: -136.533795 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 28.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -346.600394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560497 (E_RNA) where: Base-Base interactions energy: -233.883 where: short stacking energy: -123.027 Base-Backbone interact. energy: 4.688 local terms energy: -136.365323 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 18.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -296.328490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.328490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.151894 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.292 local terms energy: -126.787708 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 21.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -544.956726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330338 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -180.900 Base-Backbone interact. energy: -0.009 local terms energy: -200.267308 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -494.387272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.387272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.086901 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.398 local terms energy: -176.277768 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 17.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -497.449386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.794596 (E_RNA) where: Base-Base interactions energy: -341.255 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.030 local terms energy: -173.509804 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 17.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -471.462838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.462838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.114055 (E_RNA) where: Base-Base interactions energy: -304.860 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.909 local terms energy: -177.344359 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -419.464974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.464974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.234939 (E_RNA) where: Base-Base interactions energy: -278.735 where: short stacking energy: -140.378 Base-Backbone interact. energy: 0.482 local terms energy: -164.982277 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 23.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -447.701386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.701386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.509526 (E_RNA) where: Base-Base interactions energy: -294.389 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.859 local terms energy: -170.260857 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 17.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -364.736975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.736975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432980 (E_RNA) where: Base-Base interactions energy: -243.546 where: short stacking energy: -121.917 Base-Backbone interact. energy: 0.686 local terms energy: -148.572380 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 26.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -356.925566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437296 (E_RNA) where: Base-Base interactions energy: -234.527 where: short stacking energy: -129.033 Base-Backbone interact. energy: 0.999 local terms energy: -145.909679 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 22.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -348.391190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.391190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.538755 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -118.404 Base-Backbone interact. energy: 1.924 local terms energy: -144.086224 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 32.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -285.840383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.050581 (E_RNA) where: Base-Base interactions energy: -185.581 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.403 local terms energy: -129.066374 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 29.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -543.172193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.941169 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.002 local terms energy: -207.991355 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -488.999342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.999342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080649 (E_RNA) where: Base-Base interactions energy: -331.739 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.352 local terms energy: -174.989559 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -486.991316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.991316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478816 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.341 local terms energy: -172.327719 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 16.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -484.767089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064115 (E_RNA) where: Base-Base interactions energy: -327.866 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.158 local terms energy: -174.040435 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 17.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -446.801149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773501 (E_RNA) where: Base-Base interactions energy: -299.655 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.022 local terms energy: -163.096636 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -392.714232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.568954 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -110.480 Base-Backbone interact. energy: -1.612 local terms energy: -150.306544 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 20.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -355.761387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.761387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.392862 (E_RNA) where: Base-Base interactions energy: -245.142 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.456 local terms energy: -134.795019 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 24.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -348.035588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.673593 (E_RNA) where: Base-Base interactions energy: -243.061 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.674 local terms energy: -134.938559 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 30.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -305.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758304 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -91.900 Base-Backbone interact. energy: -1.283 local terms energy: -136.649894 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 33.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -322.013386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.013386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.433601 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.646 local terms energy: -108.627329 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 29.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -532.972596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.972596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966120 (E_RNA) where: Base-Base interactions energy: -348.519 where: short stacking energy: -187.318 Base-Backbone interact. energy: -0.004 local terms energy: -195.443556 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -527.225606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.884620 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -184.219 Base-Backbone interact. energy: -0.594 local terms energy: -194.345393 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -480.096704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787052 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.426 local terms energy: -175.923477 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -477.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710819 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.173 local terms energy: -173.140402 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 17.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -427.600275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.600275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.172143 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -147.368 Base-Backbone interact. energy: 0.028 local terms energy: -155.691118 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 19.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -396.862484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.862484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.194368 (E_RNA) where: Base-Base interactions energy: -269.803 where: short stacking energy: -128.943 Base-Backbone interact. energy: 0.798 local terms energy: -160.190093 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 32.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -395.893044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.893044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.138433 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.509 local terms energy: -148.882448 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 23.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -339.907090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.907090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.778060 (E_RNA) where: Base-Base interactions energy: -225.921 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.940 local terms energy: -125.917005 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -316.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.798901 (E_RNA) where: Base-Base interactions energy: -222.221 where: short stacking energy: -106.335 Base-Backbone interact. energy: -1.032 local terms energy: -116.545332 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 23.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -290.383079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.383079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.829779 (E_RNA) where: Base-Base interactions energy: -196.633 where: short stacking energy: -89.674 Base-Backbone interact. energy: 0.889 local terms energy: -127.085793 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 32.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -519.880811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614154 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.852 local terms energy: -201.166240 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -533.933740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.933740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013932 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -184.109 Base-Backbone interact. energy: -0.390 local terms energy: -192.473545 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -487.103626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.103626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632439 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.291 local terms energy: -183.866599 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 24.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -499.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428696 (E_RNA) where: Base-Base interactions energy: -345.255 where: short stacking energy: -170.638 Base-Backbone interact. energy: -1.350 local terms energy: -169.823727 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 17.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -433.169377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.169377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.552714 (E_RNA) where: Base-Base interactions energy: -291.947 where: short stacking energy: -152.103 Base-Backbone interact. energy: 0.613 local terms energy: -160.218064 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 18.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -395.581009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.579173 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.385 local terms energy: -161.170018 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 24.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -372.246803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.246803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.665235 (E_RNA) where: Base-Base interactions energy: -253.857 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.613 local terms energy: -140.196008 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 22.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -334.320088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.319190 (E_RNA) where: Base-Base interactions energy: -213.052 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.517 local terms energy: -138.749521 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 17.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -338.502990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.502990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.622821 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.536 local terms energy: -144.730313 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 31.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -326.048207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.048207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.724079 (E_RNA) where: Base-Base interactions energy: -207.638 where: short stacking energy: -90.039 Base-Backbone interact. energy: 2.122 local terms energy: -152.208639 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 31.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -530.592572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929364 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -185.400 Base-Backbone interact. energy: -1.610 local terms energy: -190.693256 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 16.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -521.536106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.536106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759733 (E_RNA) where: Base-Base interactions energy: -352.027 where: short stacking energy: -185.119 Base-Backbone interact. energy: -0.740 local terms energy: -185.992531 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 17.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -492.369885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.696035 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -154.404 Base-Backbone interact. energy: 0.248 local terms energy: -192.318645 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 18.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -476.292020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516482 (E_RNA) where: Base-Base interactions energy: -319.535 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.163 local terms energy: -171.818650 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 15.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -422.881606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.881606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.042258 (E_RNA) where: Base-Base interactions energy: -270.689 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.074 local terms energy: -173.279626 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 21.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -387.094230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.489527 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.090 local terms energy: -152.637068 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 28.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -361.388513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.388513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.758060 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.967 local terms energy: -138.404022 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 23.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -349.442250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.442250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.394580 (E_RNA) where: Base-Base interactions energy: -221.438 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.213 local terms energy: -149.742730 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 21.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -304.449904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.449904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.398347 (E_RNA) where: Base-Base interactions energy: -204.259 where: short stacking energy: -107.091 Base-Backbone interact. energy: 1.485 local terms energy: -128.624295 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 26.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -295.082391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.082391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.964233 (E_RNA) where: Base-Base interactions energy: -202.324 where: short stacking energy: -109.652 Base-Backbone interact. energy: -3.173 local terms energy: -117.466457 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 27.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -516.721847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647422 (E_RNA) where: Base-Base interactions energy: -332.503 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.486 local terms energy: -199.658403 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 15.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -524.625949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.246139 (E_RNA) where: Base-Base interactions energy: -347.582 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.001 local terms energy: -188.663410 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -496.093319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.093319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904787 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -170.773 Base-Backbone interact. energy: 0.247 local terms energy: -188.569753 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -475.583720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358771 (E_RNA) where: Base-Base interactions energy: -321.003 where: short stacking energy: -159.579 Base-Backbone interact. energy: 0.220 local terms energy: -171.575276 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 16.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -425.704041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.704041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.018124 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.248 local terms energy: -170.406973 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 19.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -381.953126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.953126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.915749 (E_RNA) where: Base-Base interactions energy: -257.621 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.904 local terms energy: -151.389807 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 27.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -368.153960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.153960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.180803 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.093 local terms energy: -153.661850 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -350.377960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.377960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.435545 (E_RNA) where: Base-Base interactions energy: -214.701 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.876 local terms energy: -153.857782 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 19.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -318.982207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.982207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.285118 (E_RNA) where: Base-Base interactions energy: -193.463 where: short stacking energy: -104.493 Base-Backbone interact. energy: 2.033 local terms energy: -149.854950 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 22.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -300.421428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.421428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.958142 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -109.731 Base-Backbone interact. energy: -2.473 local terms energy: -132.445329 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 36.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -535.375349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.375349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500569 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.311 local terms energy: -185.778308 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 13.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -514.207101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755437 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.104 local terms energy: -198.458534 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -516.478039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.376190 (E_RNA) where: Base-Base interactions energy: -332.494 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.019 local terms energy: -196.862862 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 12.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -492.049567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.049567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018556 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.591 local terms energy: -167.179994 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 14.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -438.824193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.824193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.322384 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.491 local terms energy: -165.516832 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 15.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -393.746760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.746760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.530355 (E_RNA) where: Base-Base interactions energy: -267.953 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.488 local terms energy: -145.089320 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -400.637093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.637093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588293 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.649 local terms energy: -148.305440 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 21.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -313.728360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.728360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.422238 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.288 local terms energy: -138.833241 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 23.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -329.157867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.157867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.028692 (E_RNA) where: Base-Base interactions energy: -214.559 where: short stacking energy: -105.741 Base-Backbone interact. energy: 0.402 local terms energy: -143.198950 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 26.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -313.826519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.826519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.636818 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.452 local terms energy: -138.945273 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 17.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -546.165289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355287 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -182.891 Base-Backbone interact. energy: -0.002 local terms energy: -201.783782 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -504.343886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188013 (E_RNA) where: Base-Base interactions energy: -329.516 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.042 local terms energy: -188.629214 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -488.625689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.625689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.910513 (E_RNA) where: Base-Base interactions energy: -323.613 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.454 local terms energy: -180.844320 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -487.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.224565 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.281 local terms energy: -178.912614 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 16.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -451.473260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.473260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.422211 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.139 local terms energy: -154.992813 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 15.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -389.914466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.463214 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.570 local terms energy: -150.047643 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 19.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -439.324225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.324225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.736668 (E_RNA) where: Base-Base interactions energy: -299.275 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.318 local terms energy: -162.144425 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 22.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -330.707539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.707539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.002388 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -115.118 Base-Backbone interact. energy: 0.265 local terms energy: -145.296231 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 26.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -357.695936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.695936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.950906 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.173 local terms energy: -145.351591 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 26.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -297.666454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.666454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.359689 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -98.313 Base-Backbone interact. energy: 1.005 local terms energy: -139.862685 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 28.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -551.115737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287932 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.790 local terms energy: -188.483120 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -506.709715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.085047 (E_RNA) where: Base-Base interactions energy: -338.586 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.892 local terms energy: -179.607340 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 12.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -497.263065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.980473 (E_RNA) where: Base-Base interactions energy: -339.265 where: short stacking energy: -171.378 Base-Backbone interact. energy: -1.728 local terms energy: -174.987521 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: 18.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -465.395768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.395768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.572434 (E_RNA) where: Base-Base interactions energy: -305.774 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.159 local terms energy: -172.639167 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 13.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -492.361869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.361869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.970295 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.052 local terms energy: -186.747456 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -427.847332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.847332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.707831 (E_RNA) where: Base-Base interactions energy: -276.433 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.549 local terms energy: -169.725729 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 18.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -382.022322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.022322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.796543 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.405 local terms energy: -154.094016 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -391.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.691254 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.842 local terms energy: -141.834470 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 21.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -319.047182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.047182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.825470 (E_RNA) where: Base-Base interactions energy: -200.479 where: short stacking energy: -95.297 Base-Backbone interact. energy: 0.481 local terms energy: -142.827314 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 23.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -277.566802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.566802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.017568 (E_RNA) where: Base-Base interactions energy: -181.079 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.546 local terms energy: -126.392931 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 30.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -538.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693365 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.200 local terms energy: -180.158670 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -534.123837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.360404 (E_RNA) where: Base-Base interactions energy: -356.764 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.375 local terms energy: -189.221766 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -498.752529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377345 (E_RNA) where: Base-Base interactions energy: -333.091 where: short stacking energy: -154.291 Base-Backbone interact. energy: -1.089 local terms energy: -187.196808 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 22.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -458.078142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.919951 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.126 local terms energy: -170.624934 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 15.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -472.143604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818493 (E_RNA) where: Base-Base interactions energy: -306.934 where: short stacking energy: -162.897 Base-Backbone interact. energy: 0.761 local terms energy: -183.645609 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 17.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -417.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.043405 (E_RNA) where: Base-Base interactions energy: -276.456 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.779 local terms energy: -164.808245 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 24.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -392.939419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.179123 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.600 local terms energy: -148.078198 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 21.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -385.802811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.802811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.834538 (E_RNA) where: Base-Base interactions energy: -254.555 where: short stacking energy: -134.752 Base-Backbone interact. energy: 4.581 local terms energy: -153.860548 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 18.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -311.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791086 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -94.352 Base-Backbone interact. energy: -1.431 local terms energy: -143.979002 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 28.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -321.720055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.720055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.462076 (E_RNA) where: Base-Base interactions energy: -202.073 where: short stacking energy: -112.498 Base-Backbone interact. energy: 0.529 local terms energy: -144.520630 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 23.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -527.972533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.972533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.043376 (E_RNA) where: Base-Base interactions energy: -347.209 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.080 local terms energy: -192.754153 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -512.667995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.667995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610794 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.919 local terms energy: -188.867860 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 18.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -514.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705758 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -178.130 Base-Backbone interact. energy: -0.010 local terms energy: -189.441069 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 14.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -452.459585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.459585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638712 (E_RNA) where: Base-Base interactions energy: -290.600 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.003 local terms energy: -182.035485 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 20.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -453.385464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.385464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.784191 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.548 local terms energy: -167.481405 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -406.748527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.748527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.682412 (E_RNA) where: Base-Base interactions energy: -265.107 where: short stacking energy: -126.059 Base-Backbone interact. energy: 0.267 local terms energy: -161.842536 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 19.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -385.487272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.487272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.542504 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -131.507 Base-Backbone interact. energy: -2.661 local terms energy: -142.640451 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 30.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -375.282734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.282734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.832072 (E_RNA) where: Base-Base interactions energy: -241.370 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.365 local terms energy: -154.097014 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 20.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -309.144154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.982468 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -94.686 Base-Backbone interact. energy: 1.672 local terms energy: -125.310771 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 19.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -271.622515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.622515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792274 (E_RNA) where: Base-Base interactions energy: -198.035 where: short stacking energy: -80.606 Base-Backbone interact. energy: 3.313 local terms energy: -106.071052 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 29.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -546.367771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479008 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -192.937 Base-Backbone interact. energy: -0.003 local terms energy: -195.865647 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -511.750796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.283102 (E_RNA) where: Base-Base interactions energy: -350.521 where: short stacking energy: -180.830 Base-Backbone interact. energy: -1.386 local terms energy: -182.375519 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 22.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -514.734176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809665 (E_RNA) where: Base-Base interactions energy: -334.542 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.379 local terms energy: -197.889188 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 18.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -435.769866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.769866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587036 (E_RNA) where: Base-Base interactions energy: -287.896 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.416 local terms energy: -166.275272 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 18.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -485.785487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.785487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832721 (E_RNA) where: Base-Base interactions energy: -327.744 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.265 local terms energy: -167.823408 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -412.037030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.037030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.574974 (E_RNA) where: Base-Base interactions energy: -281.549 where: short stacking energy: -130.216 Base-Backbone interact. energy: 2.320 local terms energy: -152.345820 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 19.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -387.422909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.422909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.917300 (E_RNA) where: Base-Base interactions energy: -266.308 where: short stacking energy: -147.025 Base-Backbone interact. energy: 1.652 local terms energy: -146.261693 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 23.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -381.095038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.552055 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.596 local terms energy: -152.479996 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 33.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -324.200602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.200602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.896202 (E_RNA) where: Base-Base interactions energy: -230.393 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.075 local terms energy: -127.428668 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 33.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -291.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.003187 (E_RNA) where: Base-Base interactions energy: -185.900 where: short stacking energy: -81.302 Base-Backbone interact. energy: -1.142 local terms energy: -135.040760 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 30.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -543.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278772 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.732 local terms energy: -190.534830 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 13.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -515.080664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.008058 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.631 local terms energy: -196.417484 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 13.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -500.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.101355 (E_RNA) where: Base-Base interactions energy: -344.635 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.404 local terms energy: -176.062517 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 20.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -512.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939446 (E_RNA) where: Base-Base interactions energy: -337.924 where: short stacking energy: -178.366 Base-Backbone interact. energy: -1.310 local terms energy: -187.705558 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -422.298614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.298614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.169474 (E_RNA) where: Base-Base interactions energy: -271.686 where: short stacking energy: -132.866 Base-Backbone interact. energy: 1.296 local terms energy: -170.779867 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -394.053072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.053072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.861898 (E_RNA) where: Base-Base interactions energy: -257.170 where: short stacking energy: -123.786 Base-Backbone interact. energy: -2.067 local terms energy: -151.624259 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 16.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -395.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.464892 (E_RNA) where: Base-Base interactions energy: -270.098 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.029 local terms energy: -146.337280 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 21.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -387.778085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.778085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.980230 (E_RNA) where: Base-Base interactions energy: -263.018 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.246 local terms energy: -151.716234 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 27.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -346.376716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.916685 (E_RNA) where: Base-Base interactions energy: -223.281 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.452 local terms energy: -148.183424 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 25.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -288.048900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.048900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.451892 (E_RNA) where: Base-Base interactions energy: -194.336 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.981 local terms energy: -122.135556 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 29.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -550.164772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848252 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.412 local terms energy: -201.737738 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -531.749146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247397 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -183.195 Base-Backbone interact. energy: -0.483 local terms energy: -187.119273 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -519.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.679761 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.030 local terms energy: -202.166989 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 11.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -489.599530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588594 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.148 local terms energy: -177.267026 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -456.580384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.580384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345873 (E_RNA) where: Base-Base interactions energy: -299.152 where: short stacking energy: -162.177 Base-Backbone interact. energy: 0.470 local terms energy: -173.664153 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 15.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -386.087072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.087072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.247577 (E_RNA) where: Base-Base interactions energy: -269.712 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.052 local terms energy: -137.483615 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 21.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -426.425040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.425040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.580463 (E_RNA) where: Base-Base interactions energy: -276.816 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.907 local terms energy: -166.856908 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 18.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -341.063175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.063175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042538 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.250 local terms energy: -135.077618 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 29.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -327.459803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.459803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.329832 (E_RNA) where: Base-Base interactions energy: -233.797 where: short stacking energy: -124.831 Base-Backbone interact. energy: -0.756 local terms energy: -122.777015 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 29.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -269.451497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.451497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.849410 (E_RNA) where: Base-Base interactions energy: -175.693 where: short stacking energy: -91.324 Base-Backbone interact. energy: 0.836 local terms energy: -118.992686 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 24.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -530.290934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.297619 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.025 local terms energy: -188.226676 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -545.150449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.150449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682434 (E_RNA) where: Base-Base interactions energy: -356.019 where: short stacking energy: -190.123 Base-Backbone interact. energy: -0.123 local terms energy: -201.540588 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 12.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -522.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.950396 (E_RNA) where: Base-Base interactions energy: -344.764 where: short stacking energy: -187.667 Base-Backbone interact. energy: -0.020 local terms energy: -190.166368 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 12.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -470.877816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681075 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.168 local terms energy: -173.350786 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 17.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -435.291775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.291775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.870666 (E_RNA) where: Base-Base interactions energy: -286.991 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.535 local terms energy: -162.344201 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 14.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -434.398319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.398319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.450698 (E_RNA) where: Base-Base interactions energy: -295.687 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.103 local terms energy: -154.660651 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -423.813037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.813037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482903 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.759 local terms energy: -158.626742 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 22.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -347.227547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.227547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.590175 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -94.659 Base-Backbone interact. energy: 5.470 local terms energy: -135.446489 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 23.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -338.406818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.406818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.560660 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.706 local terms energy: -147.714271 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -253.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.576241 (E_RNA) where: Base-Base interactions energy: -170.442 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.818 local terms energy: -109.316355 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 26.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -529.033168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318881 (E_RNA) where: Base-Base interactions energy: -345.490 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.010 local terms energy: -199.818432 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -527.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578416 (E_RNA) where: Base-Base interactions energy: -341.648 where: short stacking energy: -187.703 Base-Backbone interact. energy: -0.007 local terms energy: -192.923079 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -481.680011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547746 (E_RNA) where: Base-Base interactions energy: -315.423 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.622 local terms energy: -180.502736 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 14.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -502.205403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.205403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852128 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.351 local terms energy: -181.253387 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -441.217358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.217358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.348374 (E_RNA) where: Base-Base interactions energy: -298.015 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.244 local terms energy: -157.088864 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 14.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -413.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.642097 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.033 local terms energy: -164.726956 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 21.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -345.678304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603083 (E_RNA) where: Base-Base interactions energy: -238.034 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.198 local terms energy: -129.370727 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 21.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -377.723764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.723764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.205606 (E_RNA) where: Base-Base interactions energy: -253.377 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.500 local terms energy: -150.329131 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 26.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -330.049753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.049753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.924938 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.652 local terms energy: -141.508605 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 23.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -262.711061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.711061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.018671 (E_RNA) where: Base-Base interactions energy: -164.971 where: short stacking energy: -76.570 Base-Backbone interact. energy: 2.026 local terms energy: -126.073833 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 26.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -526.723047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.555075 (E_RNA) where: Base-Base interactions energy: -342.150 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.020 local terms energy: -198.384636 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 13.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -523.582628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682698 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -184.959 Base-Backbone interact. energy: -0.402 local terms energy: -202.684162 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 14.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -468.295902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.295902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.713684 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.590 local terms energy: -175.641593 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 17.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -505.239362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108172 (E_RNA) where: Base-Base interactions energy: -331.740 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.728 local terms energy: -189.640354 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 16.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -422.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.479914 (E_RNA) where: Base-Base interactions energy: -271.381 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.697 local terms energy: -167.402362 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 17.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -416.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.485293 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.206 local terms energy: -160.009090 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 23.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -359.467279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.467279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.881328 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.852 local terms energy: -135.081439 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 28.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -351.240484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.033192 (E_RNA) where: Base-Base interactions energy: -233.309 where: short stacking energy: -112.521 Base-Backbone interact. energy: 2.222 local terms energy: -147.221100 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 25.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -336.039746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.136522 (E_RNA) where: Base-Base interactions energy: -214.438 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.295 local terms energy: -141.404222 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 20.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -267.423594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.423594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.990137 (E_RNA) where: Base-Base interactions energy: -197.770 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.593 local terms energy: -105.627666 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 36.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -548.916491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247659 (E_RNA) where: Base-Base interactions energy: -358.691 where: short stacking energy: -180.473 Base-Backbone interact. energy: -0.017 local terms energy: -202.539828 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 12.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -518.094691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946770 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.029 local terms energy: -193.804217 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -56.220 Dist. restrs. and SS energy: 14.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -509.771367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865597 (E_RNA) where: Base-Base interactions energy: -335.196 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.013 local terms energy: -194.656226 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 20.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -446.016928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.483109 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.184 local terms energy: -166.986853 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 16.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -436.021712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.435542 (E_RNA) where: Base-Base interactions energy: -292.193 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.036 local terms energy: -162.207309 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -415.319130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.319130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.170507 (E_RNA) where: Base-Base interactions energy: -265.853 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.468 local terms energy: -168.850045 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 19.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -369.362992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.362992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.283584 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -122.014 Base-Backbone interact. energy: -1.485 local terms energy: -140.938002 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 31.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -312.068379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.068379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.217405 (E_RNA) where: Base-Base interactions energy: -222.197 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.059 local terms energy: -118.961545 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 29.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -312.466232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.466232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.085737 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.797 local terms energy: -136.900867 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 33.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -305.231560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.231560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705424 (E_RNA) where: Base-Base interactions energy: -201.993 where: short stacking energy: -87.366 Base-Backbone interact. energy: -1.287 local terms energy: -128.425675 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 26.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -549.457476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332499 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.003 local terms energy: -201.075179 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 13.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -531.434817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559743 (E_RNA) where: Base-Base interactions energy: -351.320 where: short stacking energy: -179.009 Base-Backbone interact. energy: 0.416 local terms energy: -194.655067 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -511.507328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.507328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.107551 (E_RNA) where: Base-Base interactions energy: -326.458 where: short stacking energy: -158.641 Base-Backbone interact. energy: -2.285 local terms energy: -196.364578 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 13.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -460.229493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.229493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.215975 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -152.485 Base-Backbone interact. energy: -1.044 local terms energy: -166.101126 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -452.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.808974 (E_RNA) where: Base-Base interactions energy: -296.335 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.026 local terms energy: -172.447395 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 16.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -372.488719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.488719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.097988 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.045 local terms energy: -147.418985 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 27.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -400.249532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.249532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.644001 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.069 local terms energy: -158.948747 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 20.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -335.009817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.009817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.748138 (E_RNA) where: Base-Base interactions energy: -237.913 where: short stacking energy: -116.148 Base-Backbone interact. energy: -1.603 local terms energy: -127.231651 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 31.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -340.872258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.872258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.615314 (E_RNA) where: Base-Base interactions energy: -217.466 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.310 local terms energy: -145.839225 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 22.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -326.076629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.551798 (E_RNA) where: Base-Base interactions energy: -201.208 where: short stacking energy: -95.374 Base-Backbone interact. energy: -1.045 local terms energy: -146.298743 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 22.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -545.035697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473081 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -186.755 Base-Backbone interact. energy: -1.199 local terms energy: -207.486896 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: 13.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -530.385915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.385915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256982 (E_RNA) where: Base-Base interactions energy: -337.736 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.009 local terms energy: -201.512215 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -513.875229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.294694 (E_RNA) where: Base-Base interactions energy: -336.724 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.049 local terms energy: -194.521641 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 17.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -433.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719833 (E_RNA) where: Base-Base interactions energy: -282.749 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.213 local terms energy: -167.757000 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -451.198996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830188 (E_RNA) where: Base-Base interactions energy: -289.935 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.432 local terms energy: -176.463779 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 15.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -355.629270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.629270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.457339 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.451 local terms energy: -147.744518 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 24.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -423.791789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.791789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.188876 (E_RNA) where: Base-Base interactions energy: -275.394 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.172 local terms energy: -163.622016 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -333.119739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.119739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.769540 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.005 local terms energy: -134.349817 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 27.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -339.126303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.126303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398006 (E_RNA) where: Base-Base interactions energy: -217.188 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.179 local terms energy: -143.030274 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 21.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -314.575430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.575430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.694835 (E_RNA) where: Base-Base interactions energy: -216.568 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.311 local terms energy: -119.815365 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 22.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -545.992847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830597 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -185.025 Base-Backbone interact. energy: -1.328 local terms energy: -205.621974 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -539.946252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718942 (E_RNA) where: Base-Base interactions energy: -359.883 where: short stacking energy: -193.348 Base-Backbone interact. energy: -1.004 local terms energy: -193.832782 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 14.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -513.612631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626540 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.634 local terms energy: -174.073544 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -470.492344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.492344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612885 (E_RNA) where: Base-Base interactions energy: -302.297 where: short stacking energy: -159.130 Base-Backbone interact. energy: -1.294 local terms energy: -182.021130 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 15.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -448.624573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.624573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.374244 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.938 local terms energy: -171.791845 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -433.221606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.221606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013461 (E_RNA) where: Base-Base interactions energy: -290.077 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.158 local terms energy: -158.778868 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -368.695515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.695515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.105192 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.436 local terms energy: -145.843037 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 22.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -356.981227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.501027 (E_RNA) where: Base-Base interactions energy: -242.877 where: short stacking energy: -125.000 Base-Backbone interact. energy: 0.369 local terms energy: -136.992466 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 22.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -344.759615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142169 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -117.207 Base-Backbone interact. energy: 0.188 local terms energy: -133.110640 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 27.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -295.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.245727 (E_RNA) where: Base-Base interactions energy: -195.924 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.932 local terms energy: -127.389958 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 28.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -533.423629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.444251 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -188.613 Base-Backbone interact. energy: -0.302 local terms energy: -192.232014 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -546.813842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830160 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -195.317 Base-Backbone interact. energy: -1.555 local terms energy: -192.981882 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 13.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -507.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430868 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.080 local terms energy: -193.853904 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 15.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -464.567430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.567430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.858675 (E_RNA) where: Base-Base interactions energy: -297.739 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.861 local terms energy: -179.258556 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 13.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -439.940946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.940946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.613716 (E_RNA) where: Base-Base interactions energy: -295.163 where: short stacking energy: -140.954 Base-Backbone interact. energy: -1.144 local terms energy: -158.306647 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -427.975983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.975983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.754799 (E_RNA) where: Base-Base interactions energy: -290.078 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.140 local terms energy: -155.536969 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -365.518779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.977730 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.473 local terms energy: -155.911018 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 28.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -372.183970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.581767 (E_RNA) where: Base-Base interactions energy: -242.826 where: short stacking energy: -108.149 Base-Backbone interact. energy: -1.783 local terms energy: -154.972803 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 27.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -358.020579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.020579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421964 (E_RNA) where: Base-Base interactions energy: -237.342 where: short stacking energy: -121.676 Base-Backbone interact. energy: -0.206 local terms energy: -147.873920 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 27.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -265.388114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.388114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.241166 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -69.659 Base-Backbone interact. energy: -1.234 local terms energy: -130.516236 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 42.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -545.238441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033820 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -197.169 Base-Backbone interact. energy: -0.316 local terms energy: -209.263610 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -535.021587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.021587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262937 (E_RNA) where: Base-Base interactions energy: -357.298 where: short stacking energy: -182.127 Base-Backbone interact. energy: -0.350 local terms energy: -190.615598 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 13.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -497.304270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.948486 (E_RNA) where: Base-Base interactions energy: -333.054 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.988 local terms energy: -182.906437 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 19.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -456.032283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.032283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.960994 (E_RNA) where: Base-Base interactions energy: -308.312 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.202 local terms energy: -162.447123 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -442.289220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.289220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.560504 (E_RNA) where: Base-Base interactions energy: -292.208 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.691 local terms energy: -165.661604 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -410.084208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.084208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.505259 (E_RNA) where: Base-Base interactions energy: -295.154 where: short stacking energy: -135.764 Base-Backbone interact. energy: 0.202 local terms energy: -132.554207 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -364.096649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.096649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.238500 (E_RNA) where: Base-Base interactions energy: -231.470 where: short stacking energy: -107.513 Base-Backbone interact. energy: 3.568 local terms energy: -163.336469 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 27.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -333.779520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.779520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.817389 (E_RNA) where: Base-Base interactions energy: -221.909 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.898 local terms energy: -136.010634 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 25.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -367.925869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.249109 (E_RNA) where: Base-Base interactions energy: -250.205 where: short stacking energy: -124.001 Base-Backbone interact. energy: -1.631 local terms energy: -134.413170 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 18.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -267.518342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.518342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.988265 (E_RNA) where: Base-Base interactions energy: -173.770 where: short stacking energy: -98.411 Base-Backbone interact. energy: -1.876 local terms energy: -119.342309 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 27.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -539.476608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.476608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464265 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -189.718 Base-Backbone interact. energy: -0.000 local terms energy: -209.582201 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -538.852619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305111 (E_RNA) where: Base-Base interactions energy: -353.026 where: short stacking energy: -183.627 Base-Backbone interact. energy: -0.413 local terms energy: -196.866330 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -489.451829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.758652 (E_RNA) where: Base-Base interactions energy: -325.810 where: short stacking energy: -166.184 Base-Backbone interact. energy: -1.059 local terms energy: -180.889425 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 18.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -493.441502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.441502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.223156 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.399 local terms energy: -191.285466 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 14.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -436.522284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.522284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890558 (E_RNA) where: Base-Base interactions energy: -281.170 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.189 local terms energy: -171.532068 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 16.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -380.647300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.647300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.720860 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.570 local terms energy: -158.137628 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 29.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -359.130243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886664 (E_RNA) where: Base-Base interactions energy: -228.955 where: short stacking energy: -114.684 Base-Backbone interact. energy: 2.498 local terms energy: -155.429793 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 22.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -330.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.456551 (E_RNA) where: Base-Base interactions energy: -227.242 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.840 local terms energy: -127.375045 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 25.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -302.922596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.922596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.449591 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.457 local terms energy: -129.026742 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 26.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -347.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.711162 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -114.762 Base-Backbone interact. energy: 0.729 local terms energy: -134.241221 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 25.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -535.018642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980036 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -191.752 Base-Backbone interact. energy: -0.010 local terms energy: -197.819244 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 16.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -515.237918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566534 (E_RNA) where: Base-Base interactions energy: -338.733 where: short stacking energy: -183.307 Base-Backbone interact. energy: -0.639 local terms energy: -189.194639 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -479.635033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.635033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.734694 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -148.629 Base-Backbone interact. energy: -1.232 local terms energy: -170.277947 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 14.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -507.297905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.297905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802466 (E_RNA) where: Base-Base interactions energy: -339.228 where: short stacking energy: -169.526 Base-Backbone interact. energy: -1.405 local terms energy: -182.168757 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 15.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -424.130174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.130174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.712154 (E_RNA) where: Base-Base interactions energy: -276.907 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.257 local terms energy: -167.548135 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 20.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -382.878532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.540594 (E_RNA) where: Base-Base interactions energy: -242.842 where: short stacking energy: -125.967 Base-Backbone interact. energy: 2.382 local terms energy: -171.080916 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 28.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -371.167093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.167093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385156 (E_RNA) where: Base-Base interactions energy: -233.764 where: short stacking energy: -116.665 Base-Backbone interact. energy: -1.910 local terms energy: -155.712039 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 20.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -342.712824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.712824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.760385 (E_RNA) where: Base-Base interactions energy: -237.234 where: short stacking energy: -125.991 Base-Backbone interact. energy: 0.246 local terms energy: -131.772104 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 26.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -292.119038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.119038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.204726 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.317 local terms energy: -131.958211 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 33.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -321.970995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.970995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.310304 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.619 local terms energy: -132.760226 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 33.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -530.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586864 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -181.500 Base-Backbone interact. energy: -0.736 local terms energy: -191.694603 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 18.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -511.121418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378272 (E_RNA) where: Base-Base interactions energy: -345.224 where: short stacking energy: -186.601 Base-Backbone interact. energy: -0.092 local terms energy: -181.061480 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 15.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -528.009663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.009663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100089 (E_RNA) where: Base-Base interactions energy: -349.250 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.338 local terms energy: -200.078115 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 21.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -459.131674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.131674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027377 (E_RNA) where: Base-Base interactions energy: -303.631 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.114 local terms energy: -171.281750 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 15.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -442.254713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.254713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.766223 (E_RNA) where: Base-Base interactions energy: -284.367 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.072 local terms energy: -177.326409 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 19.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -401.809968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.809968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.138667 (E_RNA) where: Base-Base interactions energy: -267.096 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.734 local terms energy: -156.308885 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 22.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -400.960983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.960983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.478315 (E_RNA) where: Base-Base interactions energy: -256.119 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.077 local terms energy: -160.920991 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 15.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -342.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.548234 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.441 local terms energy: -141.856216 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 24.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -371.862561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.678513 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.114 local terms energy: -149.099931 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 23.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -285.782394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.782394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.423813 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -97.622 Base-Backbone interact. energy: 1.871 local terms energy: -122.695070 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 33.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -524.783716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687157 (E_RNA) where: Base-Base interactions energy: -349.886 where: short stacking energy: -179.258 Base-Backbone interact. energy: -0.003 local terms energy: -194.798108 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 19.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -523.637407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.637407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.825277 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -181.138 Base-Backbone interact. energy: -0.061 local terms energy: -187.834036 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 19.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -498.940394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.940394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856475 (E_RNA) where: Base-Base interactions energy: -329.458 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.291 local terms energy: -187.106851 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 17.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -464.201382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.201382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758785 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.013 local terms energy: -172.597356 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -432.270602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.270602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.698976 (E_RNA) where: Base-Base interactions energy: -284.214 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.172 local terms energy: -165.312981 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -401.841827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.126081 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -127.682 Base-Backbone interact. energy: -1.097 local terms energy: -152.195267 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 19.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -382.601604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.601604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.494145 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -123.481 Base-Backbone interact. energy: 2.242 local terms energy: -163.056574 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -348.931101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.931101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.594290 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -102.016 Base-Backbone interact. energy: -0.707 local terms energy: -129.268123 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 19.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -368.393235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646905 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -119.425 Base-Backbone interact. energy: -1.041 local terms energy: -145.372059 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 20.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -293.781976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.781976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.107261 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -98.969 Base-Backbone interact. energy: -1.020 local terms energy: -131.240154 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 40.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -526.791632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444557 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.829 local terms energy: -179.451926 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -517.010169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.010169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762391 (E_RNA) where: Base-Base interactions energy: -341.157 where: short stacking energy: -183.234 Base-Backbone interact. energy: -0.008 local terms energy: -191.597437 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 15.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -496.549874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.549874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.332099 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.109 local terms energy: -174.731741 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -455.517482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.517482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199895 (E_RNA) where: Base-Base interactions energy: -300.930 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.621 local terms energy: -171.649058 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 17.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -411.872563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.872563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.366204 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.159 local terms energy: -150.680869 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 18.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -431.688757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.688757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.773661 (E_RNA) where: Base-Base interactions energy: -284.314 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.816 local terms energy: -162.644176 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 16.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -396.546519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.546519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.292507 (E_RNA) where: Base-Base interactions energy: -277.653 where: short stacking energy: -133.929 Base-Backbone interact. energy: 0.786 local terms energy: -149.425652 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 29.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -356.572079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.449440 (E_RNA) where: Base-Base interactions energy: -226.272 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.050 local terms energy: -146.126630 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -353.929609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992904 (E_RNA) where: Base-Base interactions energy: -240.493 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.230 local terms energy: -132.269174 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 19.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -259.538305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.538305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889921 (E_RNA) where: Base-Base interactions energy: -176.902 where: short stacking energy: -91.590 Base-Backbone interact. energy: 1.289 local terms energy: -122.277139 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 38.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -535.111201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122943 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -190.569 Base-Backbone interact. energy: -0.082 local terms energy: -194.985345 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 18.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -511.158724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.158724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.302299 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.050 local terms energy: -195.153729 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -507.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.615239 (E_RNA) where: Base-Base interactions energy: -331.822 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.043 local terms energy: -191.749998 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 16.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -446.569065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.569065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.260787 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.783 local terms energy: -156.468865 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 18.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -432.110554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.110554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.904966 (E_RNA) where: Base-Base interactions energy: -304.249 where: short stacking energy: -141.358 Base-Backbone interact. energy: -1.132 local terms energy: -143.523214 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 16.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -401.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.728951 (E_RNA) where: Base-Base interactions energy: -263.488 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.238 local terms energy: -157.002959 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 19.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -382.539270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.539270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.456886 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -118.914 Base-Backbone interact. energy: -1.609 local terms energy: -164.323547 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 26.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -340.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.221574 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -110.963 Base-Backbone interact. energy: -1.172 local terms energy: -135.771309 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 23.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -358.678698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.678698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.307780 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -122.338 Base-Backbone interact. energy: 2.061 local terms energy: -146.780215 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 18.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -264.823406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.823406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.194878 (E_RNA) where: Base-Base interactions energy: -177.550 where: short stacking energy: -84.468 Base-Backbone interact. energy: 0.481 local terms energy: -113.125719 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 25.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -532.388545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958493 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -181.354 Base-Backbone interact. energy: -0.049 local terms energy: -194.862397 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 16.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -506.616182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507525 (E_RNA) where: Base-Base interactions energy: -336.077 where: short stacking energy: -172.026 Base-Backbone interact. energy: -1.214 local terms energy: -185.216084 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 15.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -460.193053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.678916 (E_RNA) where: Base-Base interactions energy: -312.925 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.462 local terms energy: -168.292057 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 21.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -481.582049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.582049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150016 (E_RNA) where: Base-Base interactions energy: -316.913 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.089 local terms energy: -188.147685 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 23.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -447.465041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764289 (E_RNA) where: Base-Base interactions energy: -296.829 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.043 local terms energy: -175.892259 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 25.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -439.355795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.355795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.245934 (E_RNA) where: Base-Base interactions energy: -300.849 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.746 local terms energy: -167.650522 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 29.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -390.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.940666 (E_RNA) where: Base-Base interactions energy: -247.819 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.785 local terms energy: -164.337256 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 22.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -371.444619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.444619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769881 (E_RNA) where: Base-Base interactions energy: -257.741 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.208 local terms energy: -143.821508 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 30.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -335.022972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.022972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.796932 (E_RNA) where: Base-Base interactions energy: -214.355 where: short stacking energy: -96.266 Base-Backbone interact. energy: 0.989 local terms energy: -147.431018 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 25.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -270.361905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.361905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.668467 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -89.071 Base-Backbone interact. energy: -2.969 local terms energy: -130.716057 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 33.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -530.155597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122822 (E_RNA) where: Base-Base interactions energy: -347.929 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.002 local terms energy: -199.191668 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 16.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -521.766534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.766534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581224 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.278 local terms energy: -191.400571 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 17.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -470.520135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711374 (E_RNA) where: Base-Base interactions energy: -305.434 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.004 local terms energy: -178.273143 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -497.541884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.541884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450794 (E_RNA) where: Base-Base interactions energy: -341.982 where: short stacking energy: -144.064 Base-Backbone interact. energy: -1.218 local terms energy: -172.250401 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 17.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -412.688516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.688516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.641320 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -129.850 Base-Backbone interact. energy: -0.745 local terms energy: -164.216666 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 18.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -406.887838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.887838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.331899 (E_RNA) where: Base-Base interactions energy: -275.449 where: short stacking energy: -132.929 Base-Backbone interact. energy: -1.165 local terms energy: -157.717921 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 27.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -420.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.943731 (E_RNA) where: Base-Base interactions energy: -277.028 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.009 local terms energy: -157.906610 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -345.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.227746 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.868 local terms energy: -146.949276 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 30.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -307.029747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.029747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664648 (E_RNA) where: Base-Base interactions energy: -209.763 where: short stacking energy: -116.177 Base-Backbone interact. energy: -1.002 local terms energy: -119.900284 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 23.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -291.655318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.995081 (E_RNA) where: Base-Base interactions energy: -189.465 where: short stacking energy: -96.619 Base-Backbone interact. energy: 1.286 local terms energy: -130.815404 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 27.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -547.717940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.717940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457202 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -181.026 Base-Backbone interact. energy: -0.017 local terms energy: -202.761530 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 17.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -506.646704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.646704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.131157 (E_RNA) where: Base-Base interactions energy: -344.307 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.006 local terms energy: -179.983335 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 16.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -517.563136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753418 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -182.025 Base-Backbone interact. energy: 0.947 local terms energy: -194.712890 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 16.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -453.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260674 (E_RNA) where: Base-Base interactions energy: -302.669 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.697 local terms energy: -163.894804 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -432.163712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.163712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.677955 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.036 local terms energy: -159.951733 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 19.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -443.018235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.815402 (E_RNA) where: Base-Base interactions energy: -298.317 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.822 local terms energy: -161.676257 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 17.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -410.743632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.743632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077144 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.755 local terms energy: -160.963852 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 21.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -365.349387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.349387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074752 (E_RNA) where: Base-Base interactions energy: -253.681 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.094 local terms energy: -137.299471 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 25.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -301.737688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536726 (E_RNA) where: Base-Base interactions energy: -201.693 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.346 local terms energy: -137.497755 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 37.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -288.133387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.133387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.322650 (E_RNA) where: Base-Base interactions energy: -178.146 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.482 local terms energy: -136.694646 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 27.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -529.417086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548143 (E_RNA) where: Base-Base interactions energy: -355.627 where: short stacking energy: -190.740 Base-Backbone interact. energy: -0.600 local terms energy: -189.321976 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 16.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -518.138970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599342 (E_RNA) where: Base-Base interactions energy: -335.623 where: short stacking energy: -187.376 Base-Backbone interact. energy: 0.928 local terms energy: -199.904618 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 16.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -501.623310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.518819 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.121 local terms energy: -199.797143 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 20.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -438.517105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.517105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.688421 (E_RNA) where: Base-Base interactions energy: -287.350 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.442 local terms energy: -168.895993 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -443.626833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.626833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.198847 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.823 local terms energy: -166.615593 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 19.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -406.331822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.331822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.176717 (E_RNA) where: Base-Base interactions energy: -283.765 where: short stacking energy: -124.702 Base-Backbone interact. energy: 0.482 local terms energy: -146.894227 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 23.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -393.649336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.649336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.156954 (E_RNA) where: Base-Base interactions energy: -255.061 where: short stacking energy: -124.253 Base-Backbone interact. energy: 2.600 local terms energy: -166.696027 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 25.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -355.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.260648 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -101.909 Base-Backbone interact. energy: -0.837 local terms energy: -134.366588 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 23.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -260.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.694996 (E_RNA) where: Base-Base interactions energy: -175.382 where: short stacking energy: -83.008 Base-Backbone interact. energy: -1.587 local terms energy: -119.726277 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 36.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -268.827840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.827840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016576 (E_RNA) where: Base-Base interactions energy: -175.993 where: short stacking energy: -73.814 Base-Backbone interact. energy: -1.609 local terms energy: -126.414863 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 35.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -530.423796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359730 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -187.030 Base-Backbone interact. energy: -0.355 local terms energy: -187.631147 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -518.660298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.660298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723525 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -174.710 Base-Backbone interact. energy: 0.309 local terms energy: -194.205173 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 17.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -490.613150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.613150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.138795 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.047 local terms energy: -182.412664 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 20.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -441.323496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196020 (E_RNA) where: Base-Base interactions energy: -296.099 where: short stacking energy: -137.359 Base-Backbone interact. energy: 1.404 local terms energy: -164.501369 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 17.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -425.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520200 (E_RNA) where: Base-Base interactions energy: -296.950 where: short stacking energy: -140.922 Base-Backbone interact. energy: 1.338 local terms energy: -148.907764 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 19.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -415.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.436706 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.509 local terms energy: -164.783414 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 17.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -370.704439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.922778 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.620 local terms energy: -139.043099 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 26.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -381.163188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.302782 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.911 local terms energy: -144.505055 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 29.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -289.404527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.404527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.279321 (E_RNA) where: Base-Base interactions energy: -204.474 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.481 local terms energy: -124.324512 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 39.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -265.663688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.663688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.734825 (E_RNA) where: Base-Base interactions energy: -183.261 where: short stacking energy: -90.493 Base-Backbone interact. energy: -3.567 local terms energy: -112.906609 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 34.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -544.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434749 (E_RNA) where: Base-Base interactions energy: -361.096 where: short stacking energy: -180.756 Base-Backbone interact. energy: -0.284 local terms energy: -199.054383 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 15.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -506.976135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.487462 (E_RNA) where: Base-Base interactions energy: -338.873 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.015 local terms energy: -183.599206 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 15.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -487.256701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154526 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.371 local terms energy: -172.242445 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 15.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -438.926691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605468 (E_RNA) where: Base-Base interactions energy: -310.851 where: short stacking energy: -124.573 Base-Backbone interact. energy: 1.457 local terms energy: -150.211315 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -405.121481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.145961 (E_RNA) where: Base-Base interactions energy: -267.697 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.913 local terms energy: -159.536185 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 23.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -403.647834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.647834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.236992 (E_RNA) where: Base-Base interactions energy: -261.863 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.458 local terms energy: -165.916022 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 24.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -371.712657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.057098 (E_RNA) where: Base-Base interactions energy: -235.891 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.126 local terms energy: -161.040379 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 25.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -393.482478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.835006 (E_RNA) where: Base-Base interactions energy: -260.890 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.641 local terms energy: -155.303727 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 23.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -301.421736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.421736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.265714 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -104.659 Base-Backbone interact. energy: 1.100 local terms energy: -135.199507 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 27.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -256.429332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.429332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.930853 (E_RNA) where: Base-Base interactions energy: -149.290 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.700 local terms energy: -136.940469 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 30.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -540.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185872 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -188.787 Base-Backbone interact. energy: -1.896 local terms energy: -190.901634 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -514.559481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478060 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -175.864 Base-Backbone interact. energy: -0.341 local terms energy: -179.657560 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 19.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -448.780500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.886091 (E_RNA) where: Base-Base interactions energy: -302.163 where: short stacking energy: -149.236 Base-Backbone interact. energy: 1.600 local terms energy: -169.322630 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -473.480971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.555780 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -137.243 Base-Backbone interact. energy: 0.526 local terms energy: -174.730491 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 17.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -447.550669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.550669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.530493 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.893 local terms energy: -168.336795 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 19.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -408.430626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.430626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.094761 (E_RNA) where: Base-Base interactions energy: -271.604 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.785 local terms energy: -153.705872 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 17.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -417.511871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.511871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.707666 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.542 local terms energy: -150.823276 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 16.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -364.266746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.131745 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.807 local terms energy: -142.217191 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 26.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -336.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.533132 (E_RNA) where: Base-Base interactions energy: -219.606 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.596 local terms energy: -150.330709 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 33.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -282.077909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.077909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.064961 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -95.583 Base-Backbone interact. energy: -1.108 local terms energy: -119.679486 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 27.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -561.826890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958478 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.741 local terms energy: -210.638211 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -518.790817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118311 (E_RNA) where: Base-Base interactions energy: -339.118 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.238 local terms energy: -196.761922 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 17.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -467.651267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.651267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.926702 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -152.576 Base-Backbone interact. energy: -2.160 local terms energy: -175.055006 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 16.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -463.774131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.774131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233923 (E_RNA) where: Base-Base interactions energy: -305.044 where: short stacking energy: -158.540 Base-Backbone interact. energy: -1.521 local terms energy: -180.669486 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 23.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -426.453619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.453619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.650011 (E_RNA) where: Base-Base interactions energy: -286.116 where: short stacking energy: -133.722 Base-Backbone interact. energy: -0.012 local terms energy: -162.521943 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 22.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -426.989647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.989647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.050241 (E_RNA) where: Base-Base interactions energy: -276.248 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.353 local terms energy: -168.449209 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 18.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -435.786086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.972039 (E_RNA) where: Base-Base interactions energy: -296.121 where: short stacking energy: -145.683 Base-Backbone interact. energy: 0.489 local terms energy: -153.339313 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 13.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -404.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.208537 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.045 local terms energy: -157.489659 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 21.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -296.285424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.285424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.142598 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -88.398 Base-Backbone interact. energy: -1.390 local terms energy: -132.277645 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 32.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -318.086787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.086787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.432669 (E_RNA) where: Base-Base interactions energy: -199.985 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.619 local terms energy: -142.828684 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 25.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -551.309423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352960 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -192.870 Base-Backbone interact. energy: -0.135 local terms energy: -198.025900 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -514.096353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.096353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740979 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -182.716 Base-Backbone interact. energy: -0.011 local terms energy: -181.689339 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 15.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -467.754348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.754348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.409263 (E_RNA) where: Base-Base interactions energy: -312.435 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.316 local terms energy: -175.873723 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -455.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854817 (E_RNA) where: Base-Base interactions energy: -296.257 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.206 local terms energy: -179.390922 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 20.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -404.517708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.517708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.008143 (E_RNA) where: Base-Base interactions energy: -259.715 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.393 local terms energy: -166.900501 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 22.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -415.026288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.026288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.454510 (E_RNA) where: Base-Base interactions energy: -286.791 where: short stacking energy: -132.717 Base-Backbone interact. energy: 0.714 local terms energy: -146.376769 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -433.395399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.395399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.462798 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.301 local terms energy: -165.517098 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 19.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -375.227433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.227433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.613433 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -130.159 Base-Backbone interact. energy: -1.144 local terms energy: -150.947681 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 24.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -311.544928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.544928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960736 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -94.292 Base-Backbone interact. energy: 0.264 local terms energy: -151.803324 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 21.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -277.147877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.147997 (E_RNA) where: Base-Base interactions energy: -181.764 where: short stacking energy: -77.438 Base-Backbone interact. energy: 5.524 local terms energy: -130.907571 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 30.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -542.277491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.277491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138000 (E_RNA) where: Base-Base interactions energy: -356.913 where: short stacking energy: -188.610 Base-Backbone interact. energy: 0.071 local terms energy: -199.296236 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -58.830 Dist. restrs. and SS energy: 13.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -512.874215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.574953 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.001 local terms energy: -188.133556 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 17.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -467.441212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.441212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.103203 (E_RNA) where: Base-Base interactions energy: -310.066 where: short stacking energy: -148.832 Base-Backbone interact. energy: -1.045 local terms energy: -174.992590 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 18.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -444.273183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.143792 (E_RNA) where: Base-Base interactions energy: -288.223 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.097 local terms energy: -171.823569 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 15.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -405.114646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.114646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.248955 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -145.993 Base-Backbone interact. energy: 0.868 local terms energy: -160.427959 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 22.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -446.177723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.177723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.948668 (E_RNA) where: Base-Base interactions energy: -291.515 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.075 local terms energy: -169.358132 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 14.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -407.176631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.176631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.449522 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.168 local terms energy: -153.461176 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 19.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -376.967149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.967149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.473718 (E_RNA) where: Base-Base interactions energy: -241.166 where: short stacking energy: -129.539 Base-Backbone interact. energy: -1.705 local terms energy: -154.602796 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 20.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -332.983550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.235931 (E_RNA) where: Base-Base interactions energy: -211.645 where: short stacking energy: -106.145 Base-Backbone interact. energy: 1.970 local terms energy: -144.560918 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 21.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -310.240917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.240917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.541467 (E_RNA) where: Base-Base interactions energy: -207.494 where: short stacking energy: -102.302 Base-Backbone interact. energy: -1.583 local terms energy: -127.464337 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 26.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -542.268227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703845 (E_RNA) where: Base-Base interactions energy: -354.424 where: short stacking energy: -186.299 Base-Backbone interact. energy: -0.613 local terms energy: -199.666609 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -527.485231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337912 (E_RNA) where: Base-Base interactions energy: -362.121 where: short stacking energy: -181.874 Base-Backbone interact. energy: -1.024 local terms energy: -186.192947 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 21.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -489.458540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017149 (E_RNA) where: Base-Base interactions energy: -329.793 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.695 local terms energy: -174.529256 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -435.601515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.601515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326211 (E_RNA) where: Base-Base interactions energy: -286.261 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.019 local terms energy: -164.046209 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 14.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -439.202948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.424136 (E_RNA) where: Base-Base interactions energy: -285.859 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.594 local terms energy: -172.971189 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 20.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -415.423226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.423226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.586812 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.762 local terms energy: -159.412957 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 18.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -378.446672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.446672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387264 (E_RNA) where: Base-Base interactions energy: -244.826 where: short stacking energy: -113.269 Base-Backbone interact. energy: 0.045 local terms energy: -153.605935 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 19.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -365.387668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.387668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.669996 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.701 local terms energy: -137.559102 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 19.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -319.671600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.671600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.404168 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.033 local terms energy: -135.411694 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 28.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -317.401726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.401726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.825895 (E_RNA) where: Base-Base interactions energy: -210.958 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.434 local terms energy: -132.433053 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 26.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -537.570523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.570523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290857 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.849 local terms energy: -194.837634 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -498.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703110 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.536 local terms energy: -184.867403 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 18.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -528.803361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.803361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310037 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.408 local terms energy: -187.451631 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 16.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -449.783251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791838 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.867 local terms energy: -160.881500 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 18.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -437.649623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782902 (E_RNA) where: Base-Base interactions energy: -287.932 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.344 local terms energy: -164.506600 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 15.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -378.189828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.189828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718268 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.343 local terms energy: -136.332712 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 20.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -398.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.932346 (E_RNA) where: Base-Base interactions energy: -259.369 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.979 local terms energy: -160.584401 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 22.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -353.028751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818481 (E_RNA) where: Base-Base interactions energy: -224.339 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.799 local terms energy: -162.407019 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 31.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -322.799940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.365707 (E_RNA) where: Base-Base interactions energy: -214.842 where: short stacking energy: -106.865 Base-Backbone interact. energy: 0.728 local terms energy: -137.251979 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 28.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -332.909085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.909085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.496779 (E_RNA) where: Base-Base interactions energy: -234.382 where: short stacking energy: -113.899 Base-Backbone interact. energy: -1.629 local terms energy: -117.486056 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 20.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -543.401119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136113 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -190.719 Base-Backbone interact. energy: -0.947 local terms energy: -193.454254 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -523.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155122 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.387 local terms energy: -198.086862 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 17.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -516.096504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421519 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.029 local terms energy: -177.357453 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -443.637774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.637774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709582 (E_RNA) where: Base-Base interactions energy: -290.404 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.474 local terms energy: -170.831930 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 18.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -445.937010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.937010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.741619 (E_RNA) where: Base-Base interactions energy: -279.294 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.224 local terms energy: -183.224009 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 16.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -389.098830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.098830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.797468 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.207 local terms energy: -154.111299 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -370.369014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.369014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.681363 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.806 local terms energy: -146.836940 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 25.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -367.248506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.248506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.164024 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -114.723 Base-Backbone interact. energy: 0.156 local terms energy: -153.083943 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 19.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -345.325282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.325282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.911539 (E_RNA) where: Base-Base interactions energy: -226.860 where: short stacking energy: -122.133 Base-Backbone interact. energy: 0.303 local terms energy: -141.354587 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 22.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -327.182108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.182108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.988309 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -102.039 Base-Backbone interact. energy: -1.234 local terms energy: -134.018398 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 22.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -548.766124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332897 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -181.869 Base-Backbone interact. energy: -1.166 local terms energy: -192.467541 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -523.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259648 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -168.549 Base-Backbone interact. energy: 0.078 local terms energy: -179.635318 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 16.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -523.028257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.151911 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.019 local terms energy: -203.033243 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 16.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -466.837258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.837258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262724 (E_RNA) where: Base-Base interactions energy: -313.393 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.027 local terms energy: -168.896943 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -437.116589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.116589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595631 (E_RNA) where: Base-Base interactions energy: -284.615 where: short stacking energy: -137.924 Base-Backbone interact. energy: 0.973 local terms energy: -168.954267 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 15.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -389.485908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.485908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.217674 (E_RNA) where: Base-Base interactions energy: -259.957 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.273 local terms energy: -149.986758 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 20.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -391.497395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.497395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.619989 (E_RNA) where: Base-Base interactions energy: -267.174 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.862 local terms energy: -150.583900 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 27.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -358.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.618533 (E_RNA) where: Base-Base interactions energy: -250.663 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.606 local terms energy: -126.349090 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 19.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -303.792347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.691919 (E_RNA) where: Base-Base interactions energy: -192.166 where: short stacking energy: -105.021 Base-Backbone interact. energy: 4.427 local terms energy: -148.952329 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 32.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -297.109718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.109718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.628763 (E_RNA) where: Base-Base interactions energy: -186.476 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.643 local terms energy: -136.510128 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 26.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -542.178345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850049 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -192.358 Base-Backbone interact. energy: -0.580 local terms energy: -192.566265 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 16.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -524.804848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.105601 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.165 local terms energy: -193.506655 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -508.395379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.395379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.606977 (E_RNA) where: Base-Base interactions energy: -345.958 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.043 local terms energy: -180.606266 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 18.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -497.945995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.798487 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.045 local terms energy: -178.576755 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 14.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -429.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672426 (E_RNA) where: Base-Base interactions energy: -288.463 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.153 local terms energy: -154.055796 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 13.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -390.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.251090 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -116.780 Base-Backbone interact. energy: 0.159 local terms energy: -168.860390 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 21.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -386.508897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.508897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.707319 (E_RNA) where: Base-Base interactions energy: -252.673 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.739 local terms energy: -155.295167 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 22.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -357.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.720303 (E_RNA) where: Base-Base interactions energy: -253.814 where: short stacking energy: -114.725 Base-Backbone interact. energy: -2.147 local terms energy: -134.759287 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 33.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -311.562492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.562492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.520851 (E_RNA) where: Base-Base interactions energy: -207.832 where: short stacking energy: -101.982 Base-Backbone interact. energy: 2.870 local terms energy: -132.559312 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 25.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -312.357086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.357086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.900106 (E_RNA) where: Base-Base interactions energy: -216.286 where: short stacking energy: -116.686 Base-Backbone interact. energy: -1.768 local terms energy: -124.846629 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 30.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -532.501270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466390 (E_RNA) where: Base-Base interactions energy: -350.106 where: short stacking energy: -184.962 Base-Backbone interact. energy: -0.868 local terms energy: -199.492520 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 17.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -526.607965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837151 (E_RNA) where: Base-Base interactions energy: -340.796 where: short stacking energy: -168.829 Base-Backbone interact. energy: -1.526 local terms energy: -195.515395 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -505.167903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.945084 (E_RNA) where: Base-Base interactions energy: -341.086 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.143 local terms energy: -179.716063 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -476.439017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322611 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.675 local terms energy: -176.121759 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 19.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -457.286775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.286775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.045400 (E_RNA) where: Base-Base interactions energy: -309.708 where: short stacking energy: -153.887 Base-Backbone interact. energy: 0.736 local terms energy: -163.074002 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -391.012985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.012985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.022279 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -125.135 Base-Backbone interact. energy: -1.151 local terms energy: -168.779497 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 30.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -383.341408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.341408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166292 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.425 local terms energy: -166.424634 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 21.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -322.312734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.312734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981249 (E_RNA) where: Base-Base interactions energy: -229.092 where: short stacking energy: -115.107 Base-Backbone interact. energy: 0.007 local terms energy: -117.895558 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 24.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -351.175833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.175833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876524 (E_RNA) where: Base-Base interactions energy: -232.661 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.122 local terms energy: -145.093364 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 26.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -307.131161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.221481 (E_RNA) where: Base-Base interactions energy: -209.494 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.881 local terms energy: -122.846494 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 26.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -534.446560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.446560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053026 (E_RNA) where: Base-Base interactions energy: -347.905 where: short stacking energy: -181.988 Base-Backbone interact. energy: -0.148 local terms energy: -203.000427 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 16.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -525.035293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541374 (E_RNA) where: Base-Base interactions energy: -347.451 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.020 local terms energy: -192.070532 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 14.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -478.126867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.126867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564987 (E_RNA) where: Base-Base interactions energy: -311.268 where: short stacking energy: -161.733 Base-Backbone interact. energy: -1.136 local terms energy: -186.160933 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 20.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -506.699800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.699800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125116 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.064 local terms energy: -192.113245 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 17.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -433.366180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.366180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803153 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -146.194 Base-Backbone interact. energy: 0.518 local terms energy: -159.326015 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 19.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -408.582877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.582877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.523134 (E_RNA) where: Base-Base interactions energy: -273.222 where: short stacking energy: -116.193 Base-Backbone interact. energy: -1.730 local terms energy: -150.571666 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 16.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -364.987797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411163 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.298 local terms energy: -134.656028 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 24.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -341.960359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.960359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210962 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -115.202 Base-Backbone interact. energy: -0.231 local terms energy: -130.795798 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 27.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -322.143611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.461166 (E_RNA) where: Base-Base interactions energy: -216.458 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.350 local terms energy: -135.118255 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 28.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -297.229248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387005 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -103.738 Base-Backbone interact. energy: 0.373 local terms energy: -138.257397 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 34.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -537.410544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045497 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -168.767 Base-Backbone interact. energy: -1.706 local terms energy: -209.354940 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 16.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -499.558169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173976 (E_RNA) where: Base-Base interactions energy: -335.368 where: short stacking energy: -164.081 Base-Backbone interact. energy: -1.545 local terms energy: -181.260883 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 18.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -490.264198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.264198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.692034 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.243 local terms energy: -183.431101 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -502.324598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.494581 (E_RNA) where: Base-Base interactions energy: -335.775 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.696 local terms energy: -180.023376 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 14.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -430.721594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.721594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.879225 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -137.676 Base-Backbone interact. energy: 2.708 local terms energy: -155.202995 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 21.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -432.392118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.392118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333836 (E_RNA) where: Base-Base interactions energy: -276.453 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.416 local terms energy: -167.464589 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 11.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -360.254394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.254394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430046 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.700 local terms energy: -139.824308 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 33.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -361.735036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366457 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -111.771 Base-Backbone interact. energy: -0.224 local terms energy: -141.550884 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -298.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.230528 (E_RNA) where: Base-Base interactions energy: -185.768 where: short stacking energy: -105.281 Base-Backbone interact. energy: 1.378 local terms energy: -143.840765 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 30.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -309.567893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.567893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121690 (E_RNA) where: Base-Base interactions energy: -206.033 where: short stacking energy: -107.969 Base-Backbone interact. energy: -1.386 local terms energy: -133.701950 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -536.099433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.099433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276517 (E_RNA) where: Base-Base interactions energy: -348.864 where: short stacking energy: -183.055 Base-Backbone interact. energy: -0.829 local terms energy: -202.582619 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 16.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -522.798875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.025931 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.268 local terms energy: -196.017630 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 17.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -524.511334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656570 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -182.686 Base-Backbone interact. energy: -0.402 local terms energy: -188.003621 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -469.579994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.317633 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.096 local terms energy: -180.671981 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 18.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -443.894792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.894792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065051 (E_RNA) where: Base-Base interactions energy: -303.972 where: short stacking energy: -146.915 Base-Backbone interact. energy: -1.156 local terms energy: -153.937680 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 15.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -403.536250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.536250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.043472 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -138.333 Base-Backbone interact. energy: 1.790 local terms energy: -162.499227 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 18.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -396.002732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.002732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383023 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.018 local terms energy: -163.909577 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 20.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -361.699682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.699682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.170040 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -117.586 Base-Backbone interact. energy: -2.217 local terms energy: -148.306189 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 39.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -323.586032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.586032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.844752 (E_RNA) where: Base-Base interactions energy: -207.139 where: short stacking energy: -101.845 Base-Backbone interact. energy: 0.222 local terms energy: -137.928019 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 21.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -286.809640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.809640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.901146 (E_RNA) where: Base-Base interactions energy: -178.234 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.921 local terms energy: -136.745666 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 29.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -542.510059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071868 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -182.587 Base-Backbone interact. energy: 3.074 local terms energy: -191.631236 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 15.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -519.885868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.149999 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -173.504 Base-Backbone interact. energy: -1.126 local terms energy: -200.044136 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 20.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -524.008063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.367256 (E_RNA) where: Base-Base interactions energy: -343.103 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.415 local terms energy: -196.850183 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 16.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -475.504602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.504602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090048 (E_RNA) where: Base-Base interactions energy: -314.731 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.688 local terms energy: -177.671337 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 17.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -447.346289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.346289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500520 (E_RNA) where: Base-Base interactions energy: -284.921 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.576 local terms energy: -180.155382 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -420.731151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.140308 (E_RNA) where: Base-Base interactions energy: -277.759 where: short stacking energy: -129.931 Base-Backbone interact. energy: -1.053 local terms energy: -161.328137 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 19.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -373.162917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.531909 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.259 local terms energy: -153.539305 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 20.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -368.646780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.229113 (E_RNA) where: Base-Base interactions energy: -258.342 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.397 local terms energy: -143.490270 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 33.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -346.837801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.837801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218294 (E_RNA) where: Base-Base interactions energy: -237.307 where: short stacking energy: -113.714 Base-Backbone interact. energy: -1.226 local terms energy: -134.685247 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 26.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -285.863998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.863998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.491517 (E_RNA) where: Base-Base interactions energy: -185.953 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.693 local terms energy: -137.846027 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 38.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -547.187286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283626 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -184.623 Base-Backbone interact. energy: -1.100 local terms energy: -199.265317 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 15.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -506.491717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.337248 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -162.544 Base-Backbone interact. energy: 0.615 local terms energy: -190.787589 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -508.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942532 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -170.683 Base-Backbone interact. energy: 0.495 local terms energy: -191.543091 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 16.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -464.139619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.139619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279410 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -147.120 Base-Backbone interact. energy: -1.072 local terms energy: -169.456270 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -446.510947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723498 (E_RNA) where: Base-Base interactions energy: -294.423 where: short stacking energy: -149.824 Base-Backbone interact. energy: 1.527 local terms energy: -172.826970 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 19.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -397.522997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.522997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.147506 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.042 local terms energy: -151.003313 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 21.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -367.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.011984 (E_RNA) where: Base-Base interactions energy: -237.163 where: short stacking energy: -134.884 Base-Backbone interact. energy: 1.621 local terms energy: -156.469749 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 25.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -355.193149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.193149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.525062 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.280 local terms energy: -154.357517 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 28.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -351.677268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336013 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.058 local terms energy: -152.352166 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 29.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -294.393236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.393236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.264509 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -95.252 Base-Backbone interact. energy: 0.690 local terms energy: -130.452697 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 40.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -526.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.835335 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -182.354 Base-Backbone interact. energy: -0.090 local terms energy: -188.150619 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -513.411937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.411937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.610821 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.055 local terms energy: -196.336148 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 22.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -511.028823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.028823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198124 (E_RNA) where: Base-Base interactions energy: -333.902 where: short stacking energy: -178.241 Base-Backbone interact. energy: -0.294 local terms energy: -197.002622 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 20.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -463.465330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.465330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.323318 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.014 local terms energy: -177.463248 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 20.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -453.764268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.039025 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.015 local terms energy: -170.592438 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 16.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -425.762428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.762428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.918389 (E_RNA) where: Base-Base interactions energy: -288.668 where: short stacking energy: -139.782 Base-Backbone interact. energy: -1.635 local terms energy: -152.616067 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 17.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -391.926080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.926080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.402795 (E_RNA) where: Base-Base interactions energy: -277.633 where: short stacking energy: -143.436 Base-Backbone interact. energy: 1.960 local terms energy: -140.729696 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 24.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -368.020131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.165118 (E_RNA) where: Base-Base interactions energy: -246.432 where: short stacking energy: -121.997 Base-Backbone interact. energy: 0.072 local terms energy: -147.804556 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 26.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -337.608964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.608964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.027693 (E_RNA) where: Base-Base interactions energy: -233.228 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.877 local terms energy: -128.923347 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 25.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -313.538764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.538764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.055415 (E_RNA) where: Base-Base interactions energy: -199.854 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.860 local terms energy: -135.341583 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 22.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -537.224056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029095 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -181.991 Base-Backbone interact. energy: -0.897 local terms energy: -188.550794 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 14.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -521.547816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.866235 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.019 local terms energy: -200.985293 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 19.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -519.275698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897667 (E_RNA) where: Base-Base interactions energy: -351.357 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.551 local terms energy: -184.989750 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 17.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -474.305232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.092966 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -152.951 Base-Backbone interact. energy: -1.436 local terms energy: -182.220786 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 16.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -429.703251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.172621 (E_RNA) where: Base-Base interactions energy: -286.703 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.175 local terms energy: -165.295422 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 22.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -419.811046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.850941 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.495 local terms energy: -169.359883 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -374.388634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.388634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.522156 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.330 local terms energy: -145.958612 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 21.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -362.429198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.429198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479063 (E_RNA) where: Base-Base interactions energy: -256.626 where: short stacking energy: -134.999 Base-Backbone interact. energy: 0.158 local terms energy: -134.011057 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 28.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -335.768287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.768287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.992961 (E_RNA) where: Base-Base interactions energy: -214.250 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.657 local terms energy: -152.086050 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 31.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -278.756167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.756167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.758522 (E_RNA) where: Base-Base interactions energy: -191.705 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.582 local terms energy: -117.471214 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 31.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -544.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396729 (E_RNA) where: Base-Base interactions energy: -370.645 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.009 local terms energy: -191.742060 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 17.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -534.113451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.113451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.664845 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -174.712 Base-Backbone interact. energy: 1.892 local terms energy: -206.882882 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 16.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -489.155905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.673435 (E_RNA) where: Base-Base interactions energy: -320.108 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.099 local terms energy: -186.466232 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 17.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -464.067340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.067340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531912 (E_RNA) where: Base-Base interactions energy: -309.513 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.073 local terms energy: -173.946026 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 19.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -434.512278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.512278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884261 (E_RNA) where: Base-Base interactions energy: -290.938 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.064 local terms energy: -171.881687 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 28.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -400.416285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.416285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.119835 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -135.605 Base-Backbone interact. energy: 3.766 local terms energy: -163.162146 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 24.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -385.916428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.916428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.096412 (E_RNA) where: Base-Base interactions energy: -261.400 where: short stacking energy: -120.723 Base-Backbone interact. energy: -1.195 local terms energy: -141.501765 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 18.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -318.651107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.651107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.458250 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -92.931 Base-Backbone interact. energy: -1.376 local terms energy: -135.119889 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 32.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -313.076425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.076425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.314132 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -105.573 Base-Backbone interact. energy: -1.243 local terms energy: -133.543727 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 27.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -279.059546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.059546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218658 (E_RNA) where: Base-Base interactions energy: -182.994 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.243 local terms energy: -128.981702 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 33.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -543.812187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589424 (E_RNA) where: Base-Base interactions energy: -357.820 where: short stacking energy: -193.760 Base-Backbone interact. energy: -0.017 local terms energy: -201.752824 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -526.453487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.453487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.547211 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.533 local terms energy: -187.109594 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 20.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -497.297687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.470056 (E_RNA) where: Base-Base interactions energy: -326.795 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.308 local terms energy: -185.367447 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 15.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -484.350683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404065 (E_RNA) where: Base-Base interactions energy: -323.826 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.222 local terms energy: -175.356244 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 15.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -431.078193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.067920 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -151.045 Base-Backbone interact. energy: 0.244 local terms energy: -164.006148 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 19.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -430.771105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.771105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.949916 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -142.077 Base-Backbone interact. energy: -1.342 local terms energy: -160.869744 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 18.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -355.123493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.123493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.433950 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.976 local terms energy: -142.815473 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 27.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -417.378783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.267874 (E_RNA) where: Base-Base interactions energy: -288.659 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.386 local terms energy: -152.223059 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 23.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -274.512912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.512912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.503919 (E_RNA) where: Base-Base interactions energy: -172.695 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.381 local terms energy: -130.428236 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 28.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -307.685758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.685758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.344688 (E_RNA) where: Base-Base interactions energy: -205.196 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.059 local terms energy: -127.089652 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 24.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -541.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113277 (E_RNA) where: Base-Base interactions energy: -356.934 where: short stacking energy: -187.708 Base-Backbone interact. energy: 0.114 local terms energy: -204.293970 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 19.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -527.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505496 (E_RNA) where: Base-Base interactions energy: -356.116 where: short stacking energy: -185.200 Base-Backbone interact. energy: -0.240 local terms energy: -186.149540 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 15.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -515.194816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855047 (E_RNA) where: Base-Base interactions energy: -349.954 where: short stacking energy: -174.627 Base-Backbone interact. energy: 0.415 local terms energy: -183.316308 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 17.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -504.990004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.990004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755226 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.039 local terms energy: -190.093456 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -423.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.939379 (E_RNA) where: Base-Base interactions energy: -268.727 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.380 local terms energy: -173.832402 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -423.267793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.267793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.402888 (E_RNA) where: Base-Base interactions energy: -288.763 where: short stacking energy: -145.930 Base-Backbone interact. energy: 1.157 local terms energy: -155.797005 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 20.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -370.590572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.064232 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.027 local terms energy: -132.912034 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 26.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -373.201218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.201218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.402422 (E_RNA) where: Base-Base interactions energy: -228.154 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.207 local terms energy: -164.040802 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 19.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -296.842278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.842278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153139 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -89.986 Base-Backbone interact. energy: 5.355 local terms energy: -146.208249 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 28.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -318.868159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.868159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.995413 (E_RNA) where: Base-Base interactions energy: -212.109 where: short stacking energy: -99.071 Base-Backbone interact. energy: 0.798 local terms energy: -128.684074 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 21.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -534.079868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.996666 (E_RNA) where: Base-Base interactions energy: -350.181 where: short stacking energy: -183.800 Base-Backbone interact. energy: -0.002 local terms energy: -198.187081 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: 13.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -536.646312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235865 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -188.067 Base-Backbone interact. energy: -0.003 local terms energy: -203.071828 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: 18.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -519.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019589 (E_RNA) where: Base-Base interactions energy: -337.825 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.320 local terms energy: -195.873795 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -486.842527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.842527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.336021 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.513 local terms energy: -180.327327 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 19.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -434.098185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.098185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.829625 (E_RNA) where: Base-Base interactions energy: -278.018 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.737 local terms energy: -178.074044 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 22.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -411.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.683822 (E_RNA) where: Base-Base interactions energy: -262.568 where: short stacking energy: -128.955 Base-Backbone interact. energy: -1.132 local terms energy: -171.543256 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 21.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -385.849306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.438970 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.102 local terms energy: -154.771951 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 21.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -385.748113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.748113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.652679 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -117.528 Base-Backbone interact. energy: -1.104 local terms energy: -151.550970 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 16.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -343.378892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.378892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.614575 (E_RNA) where: Base-Base interactions energy: -241.633 where: short stacking energy: -112.880 Base-Backbone interact. energy: 0.480 local terms energy: -126.461808 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 24.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -260.700526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.700526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.622327 (E_RNA) where: Base-Base interactions energy: -163.199 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.430 local terms energy: -128.993607 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 31.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -525.930079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.930079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.986916 (E_RNA) where: Base-Base interactions energy: -341.339 where: short stacking energy: -184.811 Base-Backbone interact. energy: -0.513 local terms energy: -200.135486 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -531.069795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.069795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595517 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.009 local terms energy: -202.114601 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 14.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -501.530970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713134 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.002 local terms energy: -182.190162 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 17.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -430.697805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.697805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.585698 (E_RNA) where: Base-Base interactions energy: -275.095 where: short stacking energy: -137.332 Base-Backbone interact. energy: -1.103 local terms energy: -172.387213 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -467.755121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200298 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -155.973 Base-Backbone interact. energy: 0.190 local terms energy: -163.815792 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 22.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -431.609085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.609085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.930443 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -147.860 Base-Backbone interact. energy: -1.077 local terms energy: -158.611209 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 17.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -377.797230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.797230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.061986 (E_RNA) where: Base-Base interactions energy: -244.342 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.831 local terms energy: -155.888389 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 23.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -322.748606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.748606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229621 (E_RNA) where: Base-Base interactions energy: -207.510 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.041 local terms energy: -147.678357 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 32.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -332.085995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.085995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.159834 (E_RNA) where: Base-Base interactions energy: -211.231 where: short stacking energy: -114.604 Base-Backbone interact. energy: 0.400 local terms energy: -141.328290 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 20.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -277.006111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.006111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.238186 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -94.693 Base-Backbone interact. energy: 4.413 local terms energy: -121.868368 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 28.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -543.877795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707469 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.016 local terms energy: -199.107832 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 16.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -515.027549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.027549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139657 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.927 local terms energy: -191.018635 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 15.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -459.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.991014 (E_RNA) where: Base-Base interactions energy: -307.402 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.346 local terms energy: -171.243047 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 19.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -468.630826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.630826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012231 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.517 local terms energy: -167.884514 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 18.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -471.565259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.565259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362092 (E_RNA) where: Base-Base interactions energy: -314.648 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.223 local terms energy: -175.490546 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 18.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -410.810248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.810248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.041947 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.198 local terms energy: -162.801082 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 22.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -388.034188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.034188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.967163 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -119.641 Base-Backbone interact. energy: -0.126 local terms energy: -144.378225 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 19.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -349.949303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.949303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.852119 (E_RNA) where: Base-Base interactions energy: -212.431 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.858 local terms energy: -155.563419 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 18.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -311.872955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.872955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.341720 (E_RNA) where: Base-Base interactions energy: -219.194 where: short stacking energy: -105.569 Base-Backbone interact. energy: -0.551 local terms energy: -119.596826 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 27.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -244.985071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.985071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.686066 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -86.936 Base-Backbone interact. energy: -0.373 local terms energy: -116.098525 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 31.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -533.868360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.604861 (E_RNA) where: Base-Base interactions energy: -347.049 where: short stacking energy: -184.120 Base-Backbone interact. energy: -0.129 local terms energy: -202.581338 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 15.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -511.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380346 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.573 local terms energy: -183.413429 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 20.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -462.022304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.022304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.867244 (E_RNA) where: Base-Base interactions energy: -313.317 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.181 local terms energy: -161.369233 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -484.035371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407584 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -176.056 Base-Backbone interact. energy: 0.925 local terms energy: -179.294500 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 19.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -438.199515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.474100 (E_RNA) where: Base-Base interactions energy: -290.412 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.304 local terms energy: -169.758025 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 22.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -440.951044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349091 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.094 local terms energy: -169.277234 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 16.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -383.771151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.771151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.700320 (E_RNA) where: Base-Base interactions energy: -250.484 where: short stacking energy: -121.617 Base-Backbone interact. energy: -1.419 local terms energy: -152.797663 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -316.730462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.730462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.091593 (E_RNA) where: Base-Base interactions energy: -205.606 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.511 local terms energy: -133.974684 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 23.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -306.752349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.752349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.547930 (E_RNA) where: Base-Base interactions energy: -204.331 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.557 local terms energy: -135.660036 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 33.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -275.773071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.757464 (E_RNA) where: Base-Base interactions energy: -189.641 where: short stacking energy: -91.450 Base-Backbone interact. energy: -1.931 local terms energy: -110.185314 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 25.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -520.129026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387262 (E_RNA) where: Base-Base interactions energy: -351.890 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.239 local terms energy: -187.258359 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 19.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -527.632179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.632179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772041 (E_RNA) where: Base-Base interactions energy: -360.949 where: short stacking energy: -179.867 Base-Backbone interact. energy: -0.008 local terms energy: -184.815407 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 18.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -484.654975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.654975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493413 (E_RNA) where: Base-Base interactions energy: -331.441 where: short stacking energy: -164.665 Base-Backbone interact. energy: 0.671 local terms energy: -172.722750 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 18.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -479.552927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.082598 (E_RNA) where: Base-Base interactions energy: -320.633 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.802 local terms energy: -177.647632 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 19.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -418.892680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.892680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.999116 (E_RNA) where: Base-Base interactions energy: -271.953 where: short stacking energy: -135.851 Base-Backbone interact. energy: -1.618 local terms energy: -164.428086 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -448.794395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.794395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.521615 (E_RNA) where: Base-Base interactions energy: -308.125 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.555 local terms energy: -157.841674 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 17.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -400.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.345344 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.300 local terms energy: -157.285971 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 22.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -329.816621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.816621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.346988 (E_RNA) where: Base-Base interactions energy: -221.176 where: short stacking energy: -116.694 Base-Backbone interact. energy: 0.117 local terms energy: -134.287590 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -307.095349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.164249 (E_RNA) where: Base-Base interactions energy: -203.295 where: short stacking energy: -104.823 Base-Backbone interact. energy: -1.686 local terms energy: -123.183233 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 21.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -272.154068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.154068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.285247 (E_RNA) where: Base-Base interactions energy: -180.472 where: short stacking energy: -68.176 Base-Backbone interact. energy: 1.816 local terms energy: -117.628985 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -521.566079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462466 (E_RNA) where: Base-Base interactions energy: -346.945 where: short stacking energy: -177.141 Base-Backbone interact. energy: 0.045 local terms energy: -195.562457 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 20.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -530.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779168 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -179.262 Base-Backbone interact. energy: -1.608 local terms energy: -195.299578 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 18.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -487.316937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.316937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402779 (E_RNA) where: Base-Base interactions energy: -320.821 where: short stacking energy: -146.655 Base-Backbone interact. energy: -1.362 local terms energy: -186.219464 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 21.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -494.168665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234844 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -171.315 Base-Backbone interact. energy: 2.051 local terms energy: -174.189666 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -445.193451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.193451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752673 (E_RNA) where: Base-Base interactions energy: -288.631 where: short stacking energy: -145.745 Base-Backbone interact. energy: 0.030 local terms energy: -171.152290 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -444.540619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.540619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.470821 (E_RNA) where: Base-Base interactions energy: -291.506 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.029 local terms energy: -169.936022 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 16.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -378.998757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.998757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.709959 (E_RNA) where: Base-Base interactions energy: -252.579 where: short stacking energy: -133.833 Base-Backbone interact. energy: -1.076 local terms energy: -152.054847 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 26.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -361.758635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.758635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.270208 (E_RNA) where: Base-Base interactions energy: -254.082 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.404 local terms energy: -137.784485 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 30.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -322.397280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.388732 (E_RNA) where: Base-Base interactions energy: -229.265 where: short stacking energy: -111.640 Base-Backbone interact. energy: -2.109 local terms energy: -123.014759 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 31.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -316.662720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.491671 (E_RNA) where: Base-Base interactions energy: -227.472 where: short stacking energy: -103.322 Base-Backbone interact. energy: 1.555 local terms energy: -111.574497 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 20.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -544.867891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694927 (E_RNA) where: Base-Base interactions energy: -357.384 where: short stacking energy: -188.049 Base-Backbone interact. energy: -0.042 local terms energy: -205.268959 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 17.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -513.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.722050 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.279 local terms energy: -194.518908 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -497.093810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495195 (E_RNA) where: Base-Base interactions energy: -331.283 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.202 local terms energy: -180.010684 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -448.973887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.973887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.156850 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.542 local terms energy: -173.040514 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 15.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -437.926152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.926152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.591509 (E_RNA) where: Base-Base interactions energy: -294.186 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.907 local terms energy: -161.498677 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 18.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -422.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.957954 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -142.238 Base-Backbone interact. energy: 1.184 local terms energy: -168.886727 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 16.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -374.809597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.809597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.368736 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.317 local terms energy: -144.108005 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 17.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -334.665645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.665645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.733562 (E_RNA) where: Base-Base interactions energy: -224.719 where: short stacking energy: -122.163 Base-Backbone interact. energy: 0.384 local terms energy: -145.398833 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 35.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -305.283201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.283201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.214224 (E_RNA) where: Base-Base interactions energy: -183.843 where: short stacking energy: -102.950 Base-Backbone interact. energy: 0.075 local terms energy: -153.445717 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 31.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -302.385843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.445591 (E_RNA) where: Base-Base interactions energy: -208.792 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.637 local terms energy: -123.016681 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 30.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -539.892694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767126 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.075 local terms energy: -195.279266 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 18.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -510.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787274 (E_RNA) where: Base-Base interactions energy: -339.057 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.796 local terms energy: -185.934413 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -505.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787409 (E_RNA) where: Base-Base interactions energy: -341.610 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.715 local terms energy: -181.462116 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 18.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -465.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.466151 (E_RNA) where: Base-Base interactions energy: -312.937 where: short stacking energy: -153.744 Base-Backbone interact. energy: 0.061 local terms energy: -167.590180 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -446.180013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.180013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.524105 (E_RNA) where: Base-Base interactions energy: -300.493 where: short stacking energy: -156.482 Base-Backbone interact. energy: 1.418 local terms energy: -165.449304 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 18.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -439.784064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.784064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.374696 (E_RNA) where: Base-Base interactions energy: -296.264 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.067 local terms energy: -163.043440 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 19.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -337.410402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.410402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.071560 (E_RNA) where: Base-Base interactions energy: -235.535 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.255 local terms energy: -132.282035 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 30.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -358.675626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285846 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -123.568 Base-Backbone interact. energy: -1.229 local terms energy: -153.329300 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 27.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -291.976952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.976952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.970524 (E_RNA) where: Base-Base interactions energy: -183.232 where: short stacking energy: -96.953 Base-Backbone interact. energy: 1.153 local terms energy: -127.891602 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 17.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -284.320301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.320301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.435622 (E_RNA) where: Base-Base interactions energy: -178.640 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.464 local terms energy: -134.331734 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 29.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -536.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465790 (E_RNA) where: Base-Base interactions energy: -354.729 where: short stacking energy: -177.538 Base-Backbone interact. energy: 1.156 local terms energy: -197.892689 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -516.096318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699729 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -177.087 Base-Backbone interact. energy: -0.018 local terms energy: -192.206570 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 14.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -489.008040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.008040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.080056 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.614 local terms energy: -180.150216 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 12.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -482.625355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850989 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -168.430 Base-Backbone interact. energy: -1.108 local terms energy: -184.790169 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 23.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -441.245717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.245717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.687380 (E_RNA) where: Base-Base interactions energy: -289.748 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.133 local terms energy: -167.806158 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 16.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -408.073307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.073307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.124718 (E_RNA) where: Base-Base interactions energy: -267.173 where: short stacking energy: -144.191 Base-Backbone interact. energy: 0.014 local terms energy: -161.966630 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 21.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -364.283475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147043 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -132.545 Base-Backbone interact. energy: -1.169 local terms energy: -150.117292 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 29.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -313.579264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.520832 (E_RNA) where: Base-Base interactions energy: -197.268 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.533 local terms energy: -146.719620 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 30.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -294.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.864705 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -103.633 Base-Backbone interact. energy: 3.598 local terms energy: -122.001997 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 23.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -268.513328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.513328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.523924 (E_RNA) where: Base-Base interactions energy: -169.917 where: short stacking energy: -78.208 Base-Backbone interact. energy: -0.486 local terms energy: -126.121129 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 28.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -537.209483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.209483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210623 (E_RNA) where: Base-Base interactions energy: -345.096 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.001 local terms energy: -203.113843 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -510.285467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.285467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575732 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -179.368 Base-Backbone interact. energy: -0.066 local terms energy: -185.653317 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 13.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -493.760567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.760567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330744 (E_RNA) where: Base-Base interactions energy: -323.953 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.221 local terms energy: -185.156584 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 15.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -454.198041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.198041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.423605 (E_RNA) where: Base-Base interactions energy: -296.529 where: short stacking energy: -155.651 Base-Backbone interact. energy: 0.295 local terms energy: -187.189548 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 29.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -420.731066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.731066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.258953 (E_RNA) where: Base-Base interactions energy: -292.944 where: short stacking energy: -157.655 Base-Backbone interact. energy: 0.545 local terms energy: -153.860692 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 25.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -419.637964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.637964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.553053 (E_RNA) where: Base-Base interactions energy: -280.036 where: short stacking energy: -146.238 Base-Backbone interact. energy: 1.430 local terms energy: -154.947005 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 13.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -360.025432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.025432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.808002 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -102.924 Base-Backbone interact. energy: -1.395 local terms energy: -139.951299 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 25.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -335.831420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.831420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066631 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.495 local terms energy: -124.126534 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 29.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -312.705740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.705740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.527611 (E_RNA) where: Base-Base interactions energy: -198.072 where: short stacking energy: -122.527 Base-Backbone interact. energy: 2.923 local terms energy: -145.377831 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 27.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -273.966223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.966223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.520269 (E_RNA) where: Base-Base interactions energy: -158.324 where: short stacking energy: -87.031 Base-Backbone interact. energy: -2.317 local terms energy: -137.878968 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 24.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -525.568032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.887703 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.021 local terms energy: -205.535023 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 13.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -535.488398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.488398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386717 (E_RNA) where: Base-Base interactions energy: -356.995 where: short stacking energy: -180.660 Base-Backbone interact. energy: -0.560 local terms energy: -190.831742 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 12.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -486.271822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.271822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566587 (E_RNA) where: Base-Base interactions energy: -317.312 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.303 local terms energy: -186.558349 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 17.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -475.926947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089900 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.887 local terms energy: -182.019133 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 28.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -453.633821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.633821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.420881 (E_RNA) where: Base-Base interactions energy: -296.463 where: short stacking energy: -147.124 Base-Backbone interact. energy: 1.811 local terms energy: -170.768806 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 11.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -412.757215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.757215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017949 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -130.207 Base-Backbone interact. energy: -1.006 local terms energy: -154.800693 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -363.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.810331 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.909 local terms energy: -141.345261 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 21.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -345.668696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.668696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.604390 (E_RNA) where: Base-Base interactions energy: -202.744 where: short stacking energy: -101.593 Base-Backbone interact. energy: -1.207 local terms energy: -163.653695 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 21.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -278.912022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.873086 (E_RNA) where: Base-Base interactions energy: -178.951 where: short stacking energy: -92.674 Base-Backbone interact. energy: 1.124 local terms energy: -133.045761 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 31.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -277.463083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.463083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.765822 (E_RNA) where: Base-Base interactions energy: -185.255 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.638 local terms energy: -117.872421 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 26.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -540.695790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.695790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158235 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.001 local terms energy: -196.726503 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 10.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -525.299986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544556 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.617 local terms energy: -183.865062 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -489.273723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050023 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.061 local terms energy: -179.879122 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: 18.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -471.960844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870726 (E_RNA) where: Base-Base interactions energy: -322.631 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.407 local terms energy: -175.003347 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 25.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -460.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.437549 (E_RNA) where: Base-Base interactions energy: -309.990 where: short stacking energy: -148.060 Base-Backbone interact. energy: 0.319 local terms energy: -164.766708 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 13.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -436.623394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.623394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.372210 (E_RNA) where: Base-Base interactions energy: -275.083 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.359 local terms energy: -178.929966 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 17.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -375.243992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.141033 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -128.257 Base-Backbone interact. energy: 1.164 local terms energy: -153.706157 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 25.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -299.448555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.448555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.687034 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -104.045 Base-Backbone interact. energy: 3.130 local terms energy: -139.702528 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 24.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -329.722682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.722682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738014 (E_RNA) where: Base-Base interactions energy: -221.000 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.488 local terms energy: -128.419718 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 20.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -271.490563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.490563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.627990 (E_RNA) where: Base-Base interactions energy: -201.722 where: short stacking energy: -88.956 Base-Backbone interact. energy: 1.101 local terms energy: -96.007686 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 25.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -531.552156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.552156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563705 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.096 local terms energy: -195.126508 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 13.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -529.119868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.284427 (E_RNA) where: Base-Base interactions energy: -345.688 where: short stacking energy: -181.486 Base-Backbone interact. energy: -0.885 local terms energy: -194.710885 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -463.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610300 (E_RNA) where: Base-Base interactions energy: -305.723 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.389 local terms energy: -179.498869 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 22.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -477.076486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.076486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296475 (E_RNA) where: Base-Base interactions energy: -322.527 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.185 local terms energy: -166.584003 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -452.427285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293720 (E_RNA) where: Base-Base interactions energy: -303.496 where: short stacking energy: -156.372 Base-Backbone interact. energy: 0.080 local terms energy: -166.877522 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 17.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -434.083576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.083576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.306781 (E_RNA) where: Base-Base interactions energy: -284.405 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.050 local terms energy: -167.851962 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 18.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -355.264441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.264441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.959272 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -111.432 Base-Backbone interact. energy: 1.258 local terms energy: -152.559012 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 22.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -316.135301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.135301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.676631 (E_RNA) where: Base-Base interactions energy: -189.706 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.605 local terms energy: -150.366240 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 24.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -305.394948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.394948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.773445 (E_RNA) where: Base-Base interactions energy: -199.595 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.638 local terms energy: -130.540434 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 25.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -323.446954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.446954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.157469 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.161 local terms energy: -156.549520 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 28.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -538.956956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099486 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -187.806 Base-Backbone interact. energy: -1.257 local terms energy: -201.261399 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 15.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -533.765766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.765766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429321 (E_RNA) where: Base-Base interactions energy: -359.854 where: short stacking energy: -187.344 Base-Backbone interact. energy: -0.651 local terms energy: -186.923904 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 13.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -493.326356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.326356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829944 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.161 local terms energy: -165.124623 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 17.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -473.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775070 (E_RNA) where: Base-Base interactions energy: -315.381 where: short stacking energy: -158.287 Base-Backbone interact. energy: 0.660 local terms energy: -175.053889 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 16.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -466.454253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.323249 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.455 local terms energy: -174.784020 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -437.072295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.072295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.911841 (E_RNA) where: Base-Base interactions energy: -286.527 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.985 local terms energy: -165.399783 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 15.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -355.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.197009 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -113.846 Base-Backbone interact. energy: -1.429 local terms energy: -144.809492 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 35.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -325.649846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.649846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335940 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -103.820 Base-Backbone interact. energy: 0.657 local terms energy: -140.687100 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 23.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -311.503073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.503073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391765 (E_RNA) where: Base-Base interactions energy: -203.364 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.201 local terms energy: -135.827579 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 27.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -306.017361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.017361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680731 (E_RNA) where: Base-Base interactions energy: -201.892 where: short stacking energy: -97.948 Base-Backbone interact. energy: -0.444 local terms energy: -133.344619 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 29.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -538.083688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.083688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.580047 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -182.523 Base-Backbone interact. energy: -0.729 local terms energy: -203.752046 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -518.269344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641916 (E_RNA) where: Base-Base interactions energy: -348.931 where: short stacking energy: -177.348 Base-Backbone interact. energy: -0.111 local terms energy: -181.599913 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -494.197144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.197144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102717 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -166.039 Base-Backbone interact. energy: -1.686 local terms energy: -178.323397 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 23.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -450.106945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.106945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.194890 (E_RNA) where: Base-Base interactions energy: -302.699 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.795 local terms energy: -165.701768 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 19.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -433.853092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.853092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.934046 (E_RNA) where: Base-Base interactions energy: -292.192 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.221 local terms energy: -166.058574 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 24.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -453.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.136038 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.745 local terms energy: -166.411062 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 14.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -347.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.865433 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -102.065 Base-Backbone interact. energy: -1.137 local terms energy: -135.354294 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 25.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -334.213927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.213927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.006123 (E_RNA) where: Base-Base interactions energy: -223.660 where: short stacking energy: -117.890 Base-Backbone interact. energy: 3.659 local terms energy: -132.005486 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 17.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -348.154775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.154775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309401 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -117.574 Base-Backbone interact. energy: -2.639 local terms energy: -143.995547 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 33.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -299.870195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.870195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442530 (E_RNA) where: Base-Base interactions energy: -202.198 where: short stacking energy: -97.632 Base-Backbone interact. energy: 0.237 local terms energy: -126.481080 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 28.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -530.714848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.714848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235302 (E_RNA) where: Base-Base interactions energy: -352.815 where: short stacking energy: -190.653 Base-Backbone interact. energy: -0.001 local terms energy: -198.418478 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: 20.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -526.113020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520826 (E_RNA) where: Base-Base interactions energy: -356.471 where: short stacking energy: -176.291 Base-Backbone interact. energy: -0.053 local terms energy: -182.997078 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 13.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -492.809926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.809926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.291023 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.089 local terms energy: -186.636798 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 22.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -451.502396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.502396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.349938 (E_RNA) where: Base-Base interactions energy: -277.269 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.879 local terms energy: -187.202103 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 13.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -458.796159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.796159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.245377 (E_RNA) where: Base-Base interactions energy: -318.910 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.046 local terms energy: -155.289323 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 15.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -440.651426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.651426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.386543 (E_RNA) where: Base-Base interactions energy: -291.843 where: short stacking energy: -145.084 Base-Backbone interact. energy: -1.191 local terms energy: -161.497706 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -334.006714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.006714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.943262 (E_RNA) where: Base-Base interactions energy: -236.913 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.097 local terms energy: -118.934144 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 21.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -306.930601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.397534 (E_RNA) where: Base-Base interactions energy: -180.086 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.399 local terms energy: -147.912004 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 21.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -293.241793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.241793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.063798 (E_RNA) where: Base-Base interactions energy: -203.750 where: short stacking energy: -96.513 Base-Backbone interact. energy: 2.269 local terms energy: -117.583239 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 25.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -329.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.439011 (E_RNA) where: Base-Base interactions energy: -224.162 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.897 local terms energy: -137.380531 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 32.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -551.717882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615249 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -190.486 Base-Backbone interact. energy: -0.584 local terms energy: -204.654619 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -61.788 Dist. restrs. and SS energy: 19.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -508.109443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097890 (E_RNA) where: Base-Base interactions energy: -339.004 where: short stacking energy: -180.470 Base-Backbone interact. energy: -0.413 local terms energy: -188.869276 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 19.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -486.300022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.117258 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.573 local terms energy: -182.460322 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 14.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -491.275423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.275423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.870278 (E_RNA) where: Base-Base interactions energy: -336.988 where: short stacking energy: -158.694 Base-Backbone interact. energy: 0.593 local terms energy: -176.474843 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 21.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -428.696215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.696215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484735 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -135.539 Base-Backbone interact. energy: 0.996 local terms energy: -155.479297 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 17.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -446.898655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.898655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.823674 (E_RNA) where: Base-Base interactions energy: -285.694 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.088 local terms energy: -177.041862 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -350.764273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.764273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.688968 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.120 local terms energy: -133.594222 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 17.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -349.720841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.720841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076006 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -110.084 Base-Backbone interact. energy: -1.603 local terms energy: -141.325768 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 28.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -354.992817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575397 (E_RNA) where: Base-Base interactions energy: -226.841 where: short stacking energy: -117.056 Base-Backbone interact. energy: 0.988 local terms energy: -156.761050 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 27.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -266.761537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.761537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.986345 (E_RNA) where: Base-Base interactions energy: -184.847 where: short stacking energy: -76.945 Base-Backbone interact. energy: 2.849 local terms energy: -110.988147 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 26.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -545.006306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.006306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667202 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -183.628 Base-Backbone interact. energy: -0.021 local terms energy: -192.061320 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 16.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -522.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987421 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -186.464 Base-Backbone interact. energy: -0.135 local terms energy: -198.063419 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -480.148590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.148590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188059 (E_RNA) where: Base-Base interactions energy: -313.582 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.073 local terms energy: -181.532246 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 15.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -444.691086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.652282 (E_RNA) where: Base-Base interactions energy: -289.754 where: short stacking energy: -140.737 Base-Backbone interact. energy: -1.340 local terms energy: -169.558918 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -466.301212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.301212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.279774 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.051 local terms energy: -178.018555 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 16.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -450.805380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.805380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.304840 (E_RNA) where: Base-Base interactions energy: -309.727 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.026 local terms energy: -158.551746 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 17.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -331.837199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.829887 (E_RNA) where: Base-Base interactions energy: -216.818 where: short stacking energy: -116.229 Base-Backbone interact. energy: -1.278 local terms energy: -137.734056 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 23.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -383.368411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.368411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.675156 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.443 local terms energy: -167.501375 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 22.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -308.600519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.600519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.290671 (E_RNA) where: Base-Base interactions energy: -220.734 where: short stacking energy: -87.231 Base-Backbone interact. energy: -1.019 local terms energy: -119.538132 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 32.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -289.097460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.097460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.195186 (E_RNA) where: Base-Base interactions energy: -204.222 where: short stacking energy: -85.276 Base-Backbone interact. energy: -1.124 local terms energy: -112.849026 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 29.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -536.793273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172561 (E_RNA) where: Base-Base interactions energy: -349.079 where: short stacking energy: -184.536 Base-Backbone interact. energy: -0.385 local terms energy: -203.708963 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: 16.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -524.770435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048035 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -184.733 Base-Backbone interact. energy: 0.148 local terms energy: -180.089378 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -490.197571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.197571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310549 (E_RNA) where: Base-Base interactions energy: -318.471 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.636 local terms energy: -185.203736 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: 15.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -460.626218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.626218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.719282 (E_RNA) where: Base-Base interactions energy: -295.024 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.302 local terms energy: -180.392926 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 15.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -467.120322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.480320 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.290 local terms energy: -192.374281 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 18.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -452.888866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.888866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.086562 (E_RNA) where: Base-Base interactions energy: -294.065 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.168 local terms energy: -173.273251 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 14.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -350.227683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.227683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329099 (E_RNA) where: Base-Base interactions energy: -219.460 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.894 local terms energy: -149.975424 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 20.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -332.152897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.152897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.938502 (E_RNA) where: Base-Base interactions energy: -203.389 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.631 local terms energy: -150.917704 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 22.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -282.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.944662 (E_RNA) where: Base-Base interactions energy: -190.801 where: short stacking energy: -91.895 Base-Backbone interact. energy: -1.214 local terms energy: -125.929834 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 35.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -256.312617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.312617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.850221 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -81.755 Base-Backbone interact. energy: 3.714 local terms energy: -121.849169 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 42.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -535.673813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517119 (E_RNA) where: Base-Base interactions energy: -349.035 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.189 local terms energy: -202.293801 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 15.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -482.658723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.658723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.903476 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.521 local terms energy: -189.281974 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -519.106366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.106366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.283767 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.027 local terms energy: -177.515144 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 15.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -486.676173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.501606 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.549 local terms energy: -189.935388 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 14.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -462.436268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.436268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191373 (E_RNA) where: Base-Base interactions energy: -312.321 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.538 local terms energy: -167.400292 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 17.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -459.496779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.203181 (E_RNA) where: Base-Base interactions energy: -299.043 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.113 local terms energy: -176.047830 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 15.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -367.931427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.931427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.272286 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.536 local terms energy: -159.107340 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 24.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -327.841873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460165 (E_RNA) where: Base-Base interactions energy: -226.424 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.636 local terms energy: -134.476235 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 29.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -279.343223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.343223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.927485 (E_RNA) where: Base-Base interactions energy: -189.839 where: short stacking energy: -91.193 Base-Backbone interact. energy: 0.127 local terms energy: -120.215374 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 30.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -288.740807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.740807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.662600 (E_RNA) where: Base-Base interactions energy: -209.554 where: short stacking energy: -107.466 Base-Backbone interact. energy: 1.191 local terms energy: -107.299866 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 26.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -532.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132692 (E_RNA) where: Base-Base interactions energy: -351.841 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.034 local terms energy: -198.521162 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -60.660 Dist. restrs. and SS energy: 17.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -511.617652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971878 (E_RNA) where: Base-Base interactions energy: -350.612 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.480 local terms energy: -178.879884 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 18.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -504.888231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.888231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831548 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -179.705 Base-Backbone interact. energy: -0.007 local terms energy: -185.136279 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -479.734028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.734028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.994738 (E_RNA) where: Base-Base interactions energy: -311.086 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.185 local terms energy: -182.723533 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -407.407709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.407709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.054195 (E_RNA) where: Base-Base interactions energy: -257.548 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.726 local terms energy: -166.780416 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 17.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -476.599848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.599848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948327 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.678 local terms energy: -179.066574 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 19.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -390.627037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.627037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.707562 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.738 local terms energy: -155.596885 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 23.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -310.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.469432 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.844 local terms energy: -131.837470 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 28.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -290.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.107981 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -100.324 Base-Backbone interact. energy: 0.610 local terms energy: -132.295995 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 30.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -261.041350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819003 (E_RNA) where: Base-Base interactions energy: -164.346 where: short stacking energy: -72.657 Base-Backbone interact. energy: 2.170 local terms energy: -130.643038 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 31.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -528.263507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141473 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -184.699 Base-Backbone interact. energy: -0.277 local terms energy: -196.073977 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 19.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -521.351939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757751 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.009 local terms energy: -192.576730 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 15.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -490.947204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.947204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.581341 (E_RNA) where: Base-Base interactions energy: -325.890 where: short stacking energy: -173.589 Base-Backbone interact. energy: -1.415 local terms energy: -179.277102 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 15.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -487.755925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279514 (E_RNA) where: Base-Base interactions energy: -326.340 where: short stacking energy: -169.930 Base-Backbone interact. energy: 1.174 local terms energy: -176.802345 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 13.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -410.059659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.059659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.559850 (E_RNA) where: Base-Base interactions energy: -272.174 where: short stacking energy: -135.396 Base-Backbone interact. energy: -0.899 local terms energy: -160.487201 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 23.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -445.959297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.959297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.203375 (E_RNA) where: Base-Base interactions energy: -298.711 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.743 local terms energy: -168.279711 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 21.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -386.593118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960695 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -127.488 Base-Backbone interact. energy: 1.189 local terms energy: -140.975570 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -302.678005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.678005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.601109 (E_RNA) where: Base-Base interactions energy: -210.300 where: short stacking energy: -116.663 Base-Backbone interact. energy: 0.543 local terms energy: -128.843615 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 35.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -287.094042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.927581 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.497 local terms energy: -110.441535 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 25.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -271.517848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.517848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.753303 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -81.567 Base-Backbone interact. energy: -2.546 local terms energy: -122.144110 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 29.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -537.853569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.853569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713986 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.590 local terms energy: -198.444115 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: 15.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -508.660220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942374 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -167.620 Base-Backbone interact. energy: -1.054 local terms energy: -184.984713 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 15.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -504.921491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.921491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065350 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.489 local terms energy: -183.031485 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 15.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -456.905912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.905912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.869515 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.999 local terms energy: -180.154399 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 22.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -464.080773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.080773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.273916 (E_RNA) where: Base-Base interactions energy: -304.809 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.525 local terms energy: -177.939213 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 19.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -433.602686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.602686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.587599 (E_RNA) where: Base-Base interactions energy: -282.160 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.898 local terms energy: -165.529962 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 14.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -396.981120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.597669 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.148 local terms energy: -154.938558 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 19.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -330.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499574 (E_RNA) where: Base-Base interactions energy: -226.411 where: short stacking energy: -106.390 Base-Backbone interact. energy: 0.151 local terms energy: -135.239642 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 31.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -267.689071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.689071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.905864 (E_RNA) where: Base-Base interactions energy: -187.593 where: short stacking energy: -91.806 Base-Backbone interact. energy: -1.580 local terms energy: -107.733248 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 29.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -228.637448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.947751 (E_RNA) where: Base-Base interactions energy: -150.109 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.265 local terms energy: -119.573807 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -1.176 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 41.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -529.089854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288096 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.186 local terms energy: -195.303706 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 14.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -513.315194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.315194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707647 (E_RNA) where: Base-Base interactions energy: -347.863 where: short stacking energy: -178.812 Base-Backbone interact. energy: -0.633 local terms energy: -182.211705 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: 17.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -522.978229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802431 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.416 local terms energy: -190.315026 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -506.797834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222702 (E_RNA) where: Base-Base interactions energy: -329.085 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.019 local terms energy: -193.119252 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -452.310719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345225 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.072 local terms energy: -177.237935 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 25.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -417.795733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.795733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.045474 (E_RNA) where: Base-Base interactions energy: -273.665 where: short stacking energy: -130.381 Base-Backbone interact. energy: 0.599 local terms energy: -166.978817 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 22.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -402.875715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.875715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.193608 (E_RNA) where: Base-Base interactions energy: -263.650 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.746 local terms energy: -162.797426 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 24.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -334.516749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.516749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.236490 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -107.388 Base-Backbone interact. energy: -1.482 local terms energy: -126.189898 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 32.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -308.192906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.192906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.358310 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.261 local terms energy: -133.027178 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 27.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -222.027425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.027425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.361864 (E_RNA) where: Base-Base interactions energy: -152.121 where: short stacking energy: -83.080 Base-Backbone interact. energy: -0.500 local terms energy: -107.740530 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 38.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -537.968983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388295 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.553 local terms energy: -197.861812 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -519.753099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.753099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084217 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -182.780 Base-Backbone interact. energy: 0.187 local terms energy: -188.404526 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 22.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -506.698159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.698159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750672 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.594 local terms energy: -180.865647 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 15.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -489.054241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.054241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.101114 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.150 local terms energy: -175.969645 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -448.688839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.554710 (E_RNA) where: Base-Base interactions energy: -299.710 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.167 local terms energy: -170.677923 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 21.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -410.049863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.049863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.201561 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -141.092 Base-Backbone interact. energy: 0.094 local terms energy: -153.958452 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 25.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -387.928581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.158233 (E_RNA) where: Base-Base interactions energy: -274.554 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.645 local terms energy: -138.959180 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 26.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -339.611145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.611145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.799418 (E_RNA) where: Base-Base interactions energy: -244.080 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.224 local terms energy: -120.495420 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 25.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -317.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.449431 (E_RNA) where: Base-Base interactions energy: -213.732 where: short stacking energy: -104.291 Base-Backbone interact. energy: -2.636 local terms energy: -134.081050 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 32.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -221.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.257825 (E_RNA) where: Base-Base interactions energy: -141.175 where: short stacking energy: -74.137 Base-Backbone interact. energy: -1.105 local terms energy: -112.977971 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 34.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -537.091101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904990 (E_RNA) where: Base-Base interactions energy: -353.142 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.096 local terms energy: -196.666808 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 12.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -517.449923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409723 (E_RNA) where: Base-Base interactions energy: -335.715 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.650 local terms energy: -199.044480 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 17.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -512.132886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983303 (E_RNA) where: Base-Base interactions energy: -345.628 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.343 local terms energy: -181.012704 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 14.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -464.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.303790 (E_RNA) where: Base-Base interactions energy: -300.546 where: short stacking energy: -154.391 Base-Backbone interact. energy: 1.161 local terms energy: -177.918738 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 12.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -488.717594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.717594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992842 (E_RNA) where: Base-Base interactions energy: -315.997 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.307 local terms energy: -187.765191 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -391.425728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.425728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.528333 (E_RNA) where: Base-Base interactions energy: -260.997 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.342 local terms energy: -149.189298 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 19.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -411.164664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.592752 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.494 local terms energy: -163.629379 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 18.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -376.116078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.116078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.106566 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -111.885 Base-Backbone interact. energy: 0.515 local terms energy: -142.772416 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 18.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -315.384635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.384635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.230917 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -104.652 Base-Backbone interact. energy: -1.049 local terms energy: -136.476033 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 30.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -251.445217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.445217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.857438 (E_RNA) where: Base-Base interactions energy: -182.282 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.685 local terms energy: -112.890979 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 44.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -536.876702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824878 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -176.628 Base-Backbone interact. energy: -1.573 local terms energy: -194.495294 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -515.006901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.006901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520893 (E_RNA) where: Base-Base interactions energy: -344.779 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.011 local terms energy: -188.731125 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 18.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -475.920747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.920747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916207 (E_RNA) where: Base-Base interactions energy: -316.601 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.764 local terms energy: -181.551951 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 22.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -479.287553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.239727 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.248 local terms energy: -160.346658 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 15.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -514.020935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333021 (E_RNA) where: Base-Base interactions energy: -349.032 where: short stacking energy: -179.094 Base-Backbone interact. energy: -0.056 local terms energy: -181.244316 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -414.643192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.643192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.144245 (E_RNA) where: Base-Base interactions energy: -266.284 where: short stacking energy: -133.229 Base-Backbone interact. energy: -2.801 local terms energy: -166.059248 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 20.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -422.875919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.875919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.902665 (E_RNA) where: Base-Base interactions energy: -280.623 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.683 local terms energy: -155.596894 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 14.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -349.610372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081435 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.271 local terms energy: -149.799053 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 30.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -298.240682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.240682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.345898 (E_RNA) where: Base-Base interactions energy: -195.431 where: short stacking energy: -94.741 Base-Backbone interact. energy: 1.431 local terms energy: -130.346210 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 26.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -238.915176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.915176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.720222 (E_RNA) where: Base-Base interactions energy: -164.702 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.329 local terms energy: -103.689157 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 29.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -524.919695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.919695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154384 (E_RNA) where: Base-Base interactions energy: -352.198 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.038 local terms energy: -182.918632 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -512.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376726 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -179.558 Base-Backbone interact. energy: -0.102 local terms energy: -195.700149 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 19.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -472.820918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.820918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.156398 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.003 local terms energy: -177.356282 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 15.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -492.461934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980174 (E_RNA) where: Base-Base interactions energy: -325.700 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.271 local terms energy: -184.008386 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 17.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -466.949140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793583 (E_RNA) where: Base-Base interactions energy: -311.941 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.028 local terms energy: -172.824456 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 17.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -454.354882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.354882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.929380 (E_RNA) where: Base-Base interactions energy: -303.444 where: short stacking energy: -152.012 Base-Backbone interact. energy: -1.445 local terms energy: -168.039925 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 18.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -380.877232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.877232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.386492 (E_RNA) where: Base-Base interactions energy: -243.923 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.806 local terms energy: -150.657186 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 14.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -312.694594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.701777 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -92.315 Base-Backbone interact. energy: -0.719 local terms energy: -125.662511 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 27.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -337.158788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.158788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.681766 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.569 local terms energy: -130.096165 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 21.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -224.487936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.487936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.121084 (E_RNA) where: Base-Base interactions energy: -156.311 where: short stacking energy: -79.790 Base-Backbone interact. energy: -0.383 local terms energy: -104.427007 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 36.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -516.075314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.075314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173589 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -177.801 Base-Backbone interact. energy: -0.400 local terms energy: -188.586416 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 16.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -518.671406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.837688 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -185.458 Base-Backbone interact. energy: -1.027 local terms energy: -194.556428 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 16.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -507.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279637 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.061 local terms energy: -184.762899 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 15.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -479.865778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.865778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672361 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -161.835 Base-Backbone interact. energy: 0.736 local terms energy: -173.397302 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 17.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -480.429215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.429215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831596 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.004 local terms energy: -189.211902 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 13.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -454.970370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.970370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.676697 (E_RNA) where: Base-Base interactions energy: -294.937 where: short stacking energy: -149.170 Base-Backbone interact. energy: -1.127 local terms energy: -172.612170 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 13.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -381.928038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.928038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.619948 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.171 local terms energy: -146.209323 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -341.919532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.919532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.306546 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.287 local terms energy: -133.242388 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 28.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -336.568464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.568464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.131517 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.856 local terms energy: -145.891147 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 29.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -223.144178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.144178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.099661 (E_RNA) where: Base-Base interactions energy: -131.279 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.947 local terms energy: -121.873780 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 30.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -526.430644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.697007 (E_RNA) where: Base-Base interactions energy: -337.782 where: short stacking energy: -188.752 Base-Backbone interact. energy: 0.418 local terms energy: -205.333460 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 16.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -515.994660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.956718 (E_RNA) where: Base-Base interactions energy: -338.168 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.307 local terms energy: -192.482203 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 14.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -513.983849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.983849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.917922 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -171.141 Base-Backbone interact. energy: -1.641 local terms energy: -196.588720 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 16.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -504.709649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.709649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.409231 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -183.599 Base-Backbone interact. energy: -0.627 local terms energy: -184.041423 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 14.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -466.099166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.218485 (E_RNA) where: Base-Base interactions energy: -303.280 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.018 local terms energy: -178.919809 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 16.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -451.100834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.445156 (E_RNA) where: Base-Base interactions energy: -291.280 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.465 local terms energy: -174.700913 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 15.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -389.625696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.625696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.638203 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.211 local terms energy: -152.653409 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 19.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -370.939970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.939970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.714804 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -122.175 Base-Backbone interact. energy: 1.493 local terms energy: -153.306267 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 24.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -310.729336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048476 (E_RNA) where: Base-Base interactions energy: -197.133 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.955 local terms energy: -133.960447 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 21.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -232.837925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.652635 (E_RNA) where: Base-Base interactions energy: -151.739 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.001 local terms energy: -118.912936 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 37.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -537.222007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.222007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864887 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -191.573 Base-Backbone interact. energy: -0.402 local terms energy: -200.756996 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 16.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -521.367599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.763636 (E_RNA) where: Base-Base interactions energy: -350.511 where: short stacking energy: -182.575 Base-Backbone interact. energy: -0.707 local terms energy: -190.544914 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 20.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -511.443224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.443224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091079 (E_RNA) where: Base-Base interactions energy: -334.523 where: short stacking energy: -178.013 Base-Backbone interact. energy: -0.057 local terms energy: -195.511223 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 18.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -465.068562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.068562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.585142 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.112 local terms energy: -172.361882 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 25.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -457.664149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.664149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.671040 (E_RNA) where: Base-Base interactions energy: -310.033 where: short stacking energy: -147.204 Base-Backbone interact. energy: -1.144 local terms energy: -164.925181 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 18.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -444.301971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.301971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.631092 (E_RNA) where: Base-Base interactions energy: -298.712 where: short stacking energy: -153.868 Base-Backbone interact. energy: 1.894 local terms energy: -161.812613 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 14.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -376.325151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.325151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.770245 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.409 local terms energy: -160.198208 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 22.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -339.559529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.559529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.396196 (E_RNA) where: Base-Base interactions energy: -229.143 where: short stacking energy: -107.926 Base-Backbone interact. energy: 1.508 local terms energy: -141.760325 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 29.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -278.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.307786 (E_RNA) where: Base-Base interactions energy: -186.782 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.421 local terms energy: -114.105394 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 22.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -259.220122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.220122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.616482 (E_RNA) where: Base-Base interactions energy: -170.544 where: short stacking energy: -78.070 Base-Backbone interact. energy: -1.002 local terms energy: -117.070136 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 29.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -522.574195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.574195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680547 (E_RNA) where: Base-Base interactions energy: -346.396 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.023 local terms energy: -191.261874 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: 15.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -528.182563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028406 (E_RNA) where: Base-Base interactions energy: -343.960 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.024 local terms energy: -202.044816 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -517.023516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.680345 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.020 local terms energy: -189.582454 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: 16.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -478.321391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.321391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479455 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.343 local terms energy: -187.926467 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 18.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -470.355091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.355091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.136696 (E_RNA) where: Base-Base interactions energy: -301.545 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.633 local terms energy: -184.958701 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 16.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -420.173197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.173197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086320 (E_RNA) where: Base-Base interactions energy: -284.731 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.239 local terms energy: -159.116146 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 23.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -419.457954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.481682 (E_RNA) where: Base-Base interactions energy: -271.430 where: short stacking energy: -125.306 Base-Backbone interact. energy: 0.113 local terms energy: -160.164543 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -296.249039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.249039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.961226 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.232 local terms energy: -125.936644 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 23.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -336.308474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.308474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992822 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.439 local terms energy: -120.295653 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 15.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -270.467090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.467090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.517479 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.837 local terms energy: -119.182725 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 37.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -546.298806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107780 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -187.324 Base-Backbone interact. energy: -0.031 local terms energy: -208.534365 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -527.176710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548992 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -168.673 Base-Backbone interact. energy: 0.803 local terms energy: -192.518045 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 19.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -503.951442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882321 (E_RNA) where: Base-Base interactions energy: -343.342 where: short stacking energy: -181.492 Base-Backbone interact. energy: -0.413 local terms energy: -176.127521 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 15.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -501.564608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.564608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355869 (E_RNA) where: Base-Base interactions energy: -343.168 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.020 local terms energy: -176.167909 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -455.749181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.749181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.031384 (E_RNA) where: Base-Base interactions energy: -286.044 where: short stacking energy: -132.717 Base-Backbone interact. energy: -1.629 local terms energy: -184.358165 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 16.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -410.135566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.135566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.415482 (E_RNA) where: Base-Base interactions energy: -274.462 where: short stacking energy: -154.342 Base-Backbone interact. energy: -1.346 local terms energy: -160.606933 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 26.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -393.326332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.326332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.313618 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -135.448 Base-Backbone interact. energy: 0.182 local terms energy: -152.885208 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 17.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -309.213655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.320731 (E_RNA) where: Base-Base interactions energy: -203.821 where: short stacking energy: -104.962 Base-Backbone interact. energy: 2.224 local terms energy: -138.723577 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 31.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -335.424271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.424271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.824902 (E_RNA) where: Base-Base interactions energy: -241.604 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.176 local terms energy: -132.045017 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 38.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -274.676952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.676952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638332 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -94.767 Base-Backbone interact. energy: 0.998 local terms energy: -125.828727 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 36.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -538.915570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.915570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708022 (E_RNA) where: Base-Base interactions energy: -360.154 where: short stacking energy: -179.502 Base-Backbone interact. energy: -0.015 local terms energy: -195.538936 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 16.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -516.965308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123287 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.060 local terms energy: -188.046643 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 15.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -521.508890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.508890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898158 (E_RNA) where: Base-Base interactions energy: -356.036 where: short stacking energy: -181.174 Base-Backbone interact. energy: 0.603 local terms energy: -183.464839 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 17.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -463.802807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.802807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472900 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.078 local terms energy: -169.267586 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -466.709605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.709605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654766 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.023 local terms energy: -177.181202 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 13.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -425.182066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.182066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.796177 (E_RNA) where: Base-Base interactions energy: -286.978 where: short stacking energy: -142.281 Base-Backbone interact. energy: 0.500 local terms energy: -156.318698 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 17.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -379.012180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.754462 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -128.601 Base-Backbone interact. energy: -1.038 local terms energy: -147.743701 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 20.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -333.344654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.344654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.050050 (E_RNA) where: Base-Base interactions energy: -222.681 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.238 local terms energy: -131.130590 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 20.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -330.029283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.029283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.919525 (E_RNA) where: Base-Base interactions energy: -213.802 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.886 local terms energy: -138.231550 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 22.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -256.288336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.288336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.415852 (E_RNA) where: Base-Base interactions energy: -166.362 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.737 local terms energy: -121.317456 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 32.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -545.271414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.271414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397609 (E_RNA) where: Base-Base interactions energy: -360.314 where: short stacking energy: -189.569 Base-Backbone interact. energy: 0.044 local terms energy: -203.127471 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 18.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -513.015717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.015717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039705 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -187.536 Base-Backbone interact. energy: -0.103 local terms energy: -190.902378 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: 19.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -513.420840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.420840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870145 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.146 local terms energy: -181.364680 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 18.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -464.164289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.164289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.926298 (E_RNA) where: Base-Base interactions energy: -306.544 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.571 local terms energy: -178.811546 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 21.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -414.326427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.813346 (E_RNA) where: Base-Base interactions energy: -279.242 where: short stacking energy: -132.816 Base-Backbone interact. energy: 0.149 local terms energy: -148.720429 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -463.365059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.374786 (E_RNA) where: Base-Base interactions energy: -300.982 where: short stacking energy: -151.688 Base-Backbone interact. energy: -1.000 local terms energy: -176.392227 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -365.469875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.469875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.626038 (E_RNA) where: Base-Base interactions energy: -239.502 where: short stacking energy: -102.158 Base-Backbone interact. energy: -1.732 local terms energy: -145.392221 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -342.234906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.234906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.139216 (E_RNA) where: Base-Base interactions energy: -225.705 where: short stacking energy: -100.378 Base-Backbone interact. energy: -0.549 local terms energy: -137.884581 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 21.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -332.103904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.103904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.994296 (E_RNA) where: Base-Base interactions energy: -218.323 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.724 local terms energy: -137.947460 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 24.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -287.188928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.188928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.909668 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -83.397 Base-Backbone interact. energy: 2.418 local terms energy: -136.145058 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 35.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -545.876973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.876973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804415 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -185.134 Base-Backbone interact. energy: 0.204 local terms energy: -208.900374 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -536.925552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.925552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875722 (E_RNA) where: Base-Base interactions energy: -355.947 where: short stacking energy: -198.989 Base-Backbone interact. energy: -0.000 local terms energy: -195.928718 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 14.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -499.658191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424107 (E_RNA) where: Base-Base interactions energy: -327.773 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.038 local terms energy: -186.612653 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -449.690913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.690913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.668171 (E_RNA) where: Base-Base interactions energy: -293.485 where: short stacking energy: -148.936 Base-Backbone interact. energy: 1.094 local terms energy: -175.276851 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 17.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -435.330449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.330449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.768831 (E_RNA) where: Base-Base interactions energy: -277.439 where: short stacking energy: -136.525 Base-Backbone interact. energy: 3.592 local terms energy: -173.921319 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -468.970181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994694 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.868 local terms energy: -173.377279 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -351.465541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.465541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.127331 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.146 local terms energy: -135.215533 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 22.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -378.730157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.730157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.742340 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.081 local terms energy: -160.753730 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 20.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -340.245477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.245477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128069 (E_RNA) where: Base-Base interactions energy: -224.198 where: short stacking energy: -112.184 Base-Backbone interact. energy: 0.263 local terms energy: -135.192845 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 18.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -285.166491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.641205 (E_RNA) where: Base-Base interactions energy: -193.308 where: short stacking energy: -93.165 Base-Backbone interact. energy: -1.030 local terms energy: -128.385528 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -0.257 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 36.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -539.527296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.527296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093445 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -192.030 Base-Backbone interact. energy: -0.026 local terms energy: -201.656069 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 16.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -524.190169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.190169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772033 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -176.663 Base-Backbone interact. energy: -0.228 local terms energy: -197.183056 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -477.343308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.343308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104359 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.695 local terms energy: -164.777276 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: 19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -460.894041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.894041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298314 (E_RNA) where: Base-Base interactions energy: -304.846 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.145 local terms energy: -170.622442 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 14.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -486.450576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.450576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220138 (E_RNA) where: Base-Base interactions energy: -320.954 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.011 local terms energy: -182.065150 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 15.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -443.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.404744 (E_RNA) where: Base-Base interactions energy: -283.243 where: short stacking energy: -136.227 Base-Backbone interact. energy: -1.200 local terms energy: -174.961420 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 15.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -398.778083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.778083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508130 (E_RNA) where: Base-Base interactions energy: -264.702 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.053 local terms energy: -155.753399 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 21.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -354.672424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.672424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.704053 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.167 local terms energy: -135.541229 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 20.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -320.223040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.223040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.318340 (E_RNA) where: Base-Base interactions energy: -195.444 where: short stacking energy: -103.962 Base-Backbone interact. energy: -1.767 local terms energy: -151.106904 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 28.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -283.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273563 (E_RNA) where: Base-Base interactions energy: -184.828 where: short stacking energy: -83.620 Base-Backbone interact. energy: 2.235 local terms energy: -137.679889 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 36.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -536.761257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427272 (E_RNA) where: Base-Base interactions energy: -362.971 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.575 local terms energy: -189.880731 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -508.101079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.101079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416115 (E_RNA) where: Base-Base interactions energy: -324.573 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.068 local terms energy: -199.775592 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 16.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -512.230623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.157247 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -184.151 Base-Backbone interact. energy: -0.872 local terms energy: -190.682116 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 15.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -482.587915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.587915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618694 (E_RNA) where: Base-Base interactions energy: -316.844 where: short stacking energy: -168.676 Base-Backbone interact. energy: 0.015 local terms energy: -184.789857 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 19.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -439.403318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.403318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.666789 (E_RNA) where: Base-Base interactions energy: -287.481 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.404 local terms energy: -166.782197 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 15.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -441.657850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.657850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817166 (E_RNA) where: Base-Base interactions energy: -291.806 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.608 local terms energy: -170.403381 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 21.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -366.674911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.674911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.808313 (E_RNA) where: Base-Base interactions energy: -230.789 where: short stacking energy: -116.622 Base-Backbone interact. energy: 0.543 local terms energy: -158.562450 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 22.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -340.995462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.546074 (E_RNA) where: Base-Base interactions energy: -226.515 where: short stacking energy: -125.025 Base-Backbone interact. energy: 0.280 local terms energy: -134.311477 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 19.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -315.765579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.765579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963102 (E_RNA) where: Base-Base interactions energy: -193.967 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.043 local terms energy: -147.953957 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 26.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -331.975262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108369 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.201 local terms energy: -151.051970 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 41.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -544.014084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562699 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -182.724 Base-Backbone interact. energy: -0.022 local terms energy: -197.978651 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -525.464822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817947 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -184.732 Base-Backbone interact. energy: -0.080 local terms energy: -186.105628 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -511.330185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.673085 (E_RNA) where: Base-Base interactions energy: -328.021 where: short stacking energy: -176.159 Base-Backbone interact. energy: -0.001 local terms energy: -198.651194 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -530.754108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.223518 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -178.849 Base-Backbone interact. energy: -1.495 local terms energy: -190.605676 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -457.751432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.751432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.200011 (E_RNA) where: Base-Base interactions energy: -310.005 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.429 local terms energy: -162.766223 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 15.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -427.646535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.646535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.560446 (E_RNA) where: Base-Base interactions energy: -291.976 where: short stacking energy: -145.955 Base-Backbone interact. energy: -1.603 local terms energy: -149.981434 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 15.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -360.314258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.314258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.385718 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -114.981 Base-Backbone interact. energy: -1.384 local terms energy: -146.934621 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 19.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -336.521744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.521744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.136953 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.159 local terms energy: -136.670386 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 23.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -353.449172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.449172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.516714 (E_RNA) where: Base-Base interactions energy: -255.353 where: short stacking energy: -123.055 Base-Backbone interact. energy: 0.766 local terms energy: -129.930372 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 31.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -310.625394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.625394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.822927 (E_RNA) where: Base-Base interactions energy: -214.124 where: short stacking energy: -108.892 Base-Backbone interact. energy: -1.621 local terms energy: -124.077031 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 29.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -538.064619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.064619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080728 (E_RNA) where: Base-Base interactions energy: -354.409 where: short stacking energy: -182.906 Base-Backbone interact. energy: -0.637 local terms energy: -200.034430 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 17.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -535.677574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.677574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348742 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.004 local terms energy: -195.804541 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 15.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -518.241967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.241967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195161 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -168.196 Base-Backbone interact. energy: 1.553 local terms energy: -200.434175 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 15.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -496.268570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.268570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613415 (E_RNA) where: Base-Base interactions energy: -328.039 where: short stacking energy: -161.033 Base-Backbone interact. energy: -1.289 local terms energy: -182.285159 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -59.853 Dist. restrs. and SS energy: 15.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -452.873370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.515412 (E_RNA) where: Base-Base interactions energy: -301.321 where: short stacking energy: -141.190 Base-Backbone interact. energy: -1.790 local terms energy: -165.405206 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 15.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -417.552709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.552709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.607944 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.436 local terms energy: -161.547340 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 20.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -387.474406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.474406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.258477 (E_RNA) where: Base-Base interactions energy: -263.522 where: short stacking energy: -120.719 Base-Backbone interact. energy: 0.142 local terms energy: -146.877913 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 22.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -384.244301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.891431 (E_RNA) where: Base-Base interactions energy: -249.022 where: short stacking energy: -121.798 Base-Backbone interact. energy: -1.247 local terms energy: -162.622552 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 28.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -299.121549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.121549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043221 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -106.467 Base-Backbone interact. energy: -1.030 local terms energy: -118.252109 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 24.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -329.231845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.231845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.111689 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -108.446 Base-Backbone interact. energy: 7.700 local terms energy: -128.225359 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 26.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -537.316825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807051 (E_RNA) where: Base-Base interactions energy: -355.005 where: short stacking energy: -181.269 Base-Backbone interact. energy: -0.038 local terms energy: -199.764799 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 17.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -516.006650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.006650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088037 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.087 local terms energy: -183.350423 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -505.160294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.159552 (E_RNA) where: Base-Base interactions energy: -331.852 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.034 local terms energy: -190.273257 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 16.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -492.449284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.449284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.745290 (E_RNA) where: Base-Base interactions energy: -327.231 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.096 local terms energy: -184.418913 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -443.845902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404263 (E_RNA) where: Base-Base interactions energy: -288.506 where: short stacking energy: -143.394 Base-Backbone interact. energy: -1.247 local terms energy: -171.651214 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 17.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -443.277325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.277325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.382692 (E_RNA) where: Base-Base interactions energy: -288.963 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.508 local terms energy: -174.911134 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 21.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -383.519533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.996045 (E_RNA) where: Base-Base interactions energy: -264.101 where: short stacking energy: -123.886 Base-Backbone interact. energy: 1.850 local terms energy: -151.745123 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 30.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -360.007727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.007727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487220 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -120.428 Base-Backbone interact. energy: -1.192 local terms energy: -149.163661 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 22.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -371.842693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.842693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293709 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -121.582 Base-Backbone interact. energy: 0.049 local terms energy: -146.015804 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 24.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -294.601734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.601734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225211 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.266 local terms energy: -137.548221 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 34.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -533.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023595 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -182.219 Base-Backbone interact. energy: -0.477 local terms energy: -208.590159 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -500.726445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940867 (E_RNA) where: Base-Base interactions energy: -339.609 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.840 local terms energy: -178.492466 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -519.892675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.142551 (E_RNA) where: Base-Base interactions energy: -334.737 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.080 local terms energy: -193.325826 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -464.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.617034 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.661 local terms energy: -161.806091 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 13.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -483.545208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192488 (E_RNA) where: Base-Base interactions energy: -321.338 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.051 local terms energy: -173.803263 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 11.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -461.351852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.542599 (E_RNA) where: Base-Base interactions energy: -316.362 where: short stacking energy: -166.431 Base-Backbone interact. energy: 0.539 local terms energy: -158.720153 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -387.744554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054941 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -137.583 Base-Backbone interact. energy: -1.622 local terms energy: -140.794122 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 28.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -358.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.703040 (E_RNA) where: Base-Base interactions energy: -248.452 where: short stacking energy: -127.627 Base-Backbone interact. energy: -1.515 local terms energy: -135.735664 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 26.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -321.955524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.955524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.446065 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.230 local terms energy: -143.909146 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 29.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -282.558006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.558006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.947618 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -102.990 Base-Backbone interact. energy: 0.391 local terms energy: -124.019407 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 31.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -522.441171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.441171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607487 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.051 local terms energy: -199.776176 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 16.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -512.611483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.897437 (E_RNA) where: Base-Base interactions energy: -342.461 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.301 local terms energy: -187.136288 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -518.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587431 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -175.473 Base-Backbone interact. energy: 0.270 local terms energy: -187.326532 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -478.244818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.244818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197544 (E_RNA) where: Base-Base interactions energy: -314.029 where: short stacking energy: -154.281 Base-Backbone interact. energy: -1.123 local terms energy: -176.046275 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 12.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -479.224883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.224883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466016 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.138 local terms energy: -166.496343 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 16.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -445.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728551 (E_RNA) where: Base-Base interactions energy: -281.693 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.588 local terms energy: -179.623992 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 15.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -382.839438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.839438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.720684 (E_RNA) where: Base-Base interactions energy: -250.259 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.133 local terms energy: -160.328438 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 27.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -363.369740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.767596 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -117.680 Base-Backbone interact. energy: 0.489 local terms energy: -142.546461 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 26.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -340.002434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.002434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918170 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.089 local terms energy: -129.507494 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 24.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -301.670223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.670223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.504538 (E_RNA) where: Base-Base interactions energy: -195.772 where: short stacking energy: -90.673 Base-Backbone interact. energy: -1.270 local terms energy: -131.462381 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 26.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -527.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528458 (E_RNA) where: Base-Base interactions energy: -347.474 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.013 local terms energy: -197.041331 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: 16.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -509.901830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250359 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -177.922 Base-Backbone interact. energy: -0.326 local terms energy: -192.805671 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -511.538020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.538020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040785 (E_RNA) where: Base-Base interactions energy: -321.011 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.004 local terms energy: -204.025704 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -460.407705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.928255 (E_RNA) where: Base-Base interactions energy: -310.637 where: short stacking energy: -157.850 Base-Backbone interact. energy: 0.040 local terms energy: -163.332118 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -466.975839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.264547 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.029 local terms energy: -156.680101 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 16.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -436.722666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.722666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859823 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.297 local terms energy: -175.946175 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 16.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -363.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.525350 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -115.200 Base-Backbone interact. energy: -1.188 local terms energy: -153.981090 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 28.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -389.411752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.411752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.262562 (E_RNA) where: Base-Base interactions energy: -248.823 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.202 local terms energy: -161.236971 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 20.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -363.004059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.004059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239624 (E_RNA) where: Base-Base interactions energy: -261.044 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.922 local terms energy: -132.274207 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 31.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -274.973929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.973929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.053542 (E_RNA) where: Base-Base interactions energy: -176.022 where: short stacking energy: -97.478 Base-Backbone interact. energy: 0.401 local terms energy: -128.432479 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 29.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -528.071278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.071278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154604 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.354 local terms energy: -199.042194 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 15.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -540.316468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.316468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848806 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -186.982 Base-Backbone interact. energy: 0.017 local terms energy: -201.338917 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 16.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -514.579629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.579629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094944 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.054 local terms energy: -181.411796 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -454.787361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389605 (E_RNA) where: Base-Base interactions energy: -303.591 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.029 local terms energy: -166.770021 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -436.733011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.733011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.432627 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.132 local terms energy: -160.060367 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 18.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -467.732794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.732794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535671 (E_RNA) where: Base-Base interactions energy: -311.335 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.823 local terms energy: -178.377643 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 22.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -384.354157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.354157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263846 (E_RNA) where: Base-Base interactions energy: -252.626 where: short stacking energy: -132.152 Base-Backbone interact. energy: 0.234 local terms energy: -154.872648 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 22.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -365.595903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.595903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.570245 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.755 local terms energy: -134.806631 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 20.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -348.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.714885 (E_RNA) where: Base-Base interactions energy: -240.815 where: short stacking energy: -112.209 Base-Backbone interact. energy: 3.570 local terms energy: -133.469751 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 22.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -318.039733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.039733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407215 (E_RNA) where: Base-Base interactions energy: -222.209 where: short stacking energy: -119.469 Base-Backbone interact. energy: 0.175 local terms energy: -126.372662 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 30.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -515.655787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.655787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651811 (E_RNA) where: Base-Base interactions energy: -346.868 where: short stacking energy: -176.698 Base-Backbone interact. energy: -0.055 local terms energy: -182.728277 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 13.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -519.621807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864220 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.476 local terms energy: -182.525309 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -493.040015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.040015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.962468 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.093 local terms energy: -186.568603 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 12.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -468.311953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.311953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681733 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -140.265 Base-Backbone interact. energy: 0.478 local terms energy: -172.842613 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 22.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -467.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770944 (E_RNA) where: Base-Base interactions energy: -309.688 where: short stacking energy: -151.771 Base-Backbone interact. energy: 0.303 local terms energy: -176.386405 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 17.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -434.897834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.897834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134887 (E_RNA) where: Base-Base interactions energy: -284.186 where: short stacking energy: -146.168 Base-Backbone interact. energy: 0.171 local terms energy: -176.119625 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 25.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -377.774301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.774301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.024410 (E_RNA) where: Base-Base interactions energy: -258.957 where: short stacking energy: -127.154 Base-Backbone interact. energy: 1.076 local terms energy: -147.143430 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 27.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -366.872563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.973867 (E_RNA) where: Base-Base interactions energy: -247.571 where: short stacking energy: -130.750 Base-Backbone interact. energy: -1.044 local terms energy: -145.358081 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 27.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -314.991554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.991554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994555 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -101.816 Base-Backbone interact. energy: 0.374 local terms energy: -139.791943 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 28.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -318.615263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.115480 (E_RNA) where: Base-Base interactions energy: -224.436 where: short stacking energy: -85.623 Base-Backbone interact. energy: 1.157 local terms energy: -121.836467 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 26.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -524.737986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862893 (E_RNA) where: Base-Base interactions energy: -340.362 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.337 local terms energy: -197.163403 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 13.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -521.921264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.955807 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -182.172 Base-Backbone interact. energy: -0.024 local terms energy: -189.039169 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 17.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -481.095418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830411 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.016 local terms energy: -184.155306 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 15.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -484.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.647597 (E_RNA) where: Base-Base interactions energy: -327.196 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.508 local terms energy: -177.943354 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 20.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -459.681336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.681336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.821562 (E_RNA) where: Base-Base interactions energy: -299.869 where: short stacking energy: -165.092 Base-Backbone interact. energy: -1.254 local terms energy: -177.698323 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 19.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -465.860085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.860085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.558994 (E_RNA) where: Base-Base interactions energy: -303.488 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.243 local terms energy: -177.827915 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -374.161566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.161566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.421583 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.463 local terms energy: -157.546609 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 26.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -366.834164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.834164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.374976 (E_RNA) where: Base-Base interactions energy: -248.857 where: short stacking energy: -118.652 Base-Backbone interact. energy: 0.071 local terms energy: -145.589182 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 27.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -309.092368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.092368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.954112 (E_RNA) where: Base-Base interactions energy: -203.399 where: short stacking energy: -101.693 Base-Backbone interact. energy: -0.492 local terms energy: -127.062820 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 21.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -259.459066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.604541 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.715 local terms energy: -97.454678 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 24.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -544.722711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219671 (E_RNA) where: Base-Base interactions energy: -353.914 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.596 local terms energy: -201.710562 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -514.678114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.678114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.945673 (E_RNA) where: Base-Base interactions energy: -338.174 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.407 local terms energy: -191.365435 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 15.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -503.432124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.432124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242661 (E_RNA) where: Base-Base interactions energy: -320.185 where: short stacking energy: -171.829 Base-Backbone interact. energy: 0.886 local terms energy: -195.944384 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -498.610871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234542 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.643 local terms energy: -187.889631 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 22.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -454.928013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.928013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.475509 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -146.344 Base-Backbone interact. energy: 3.086 local terms energy: -170.668995 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -465.848118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.848118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.427332 (E_RNA) where: Base-Base interactions energy: -301.495 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.037 local terms energy: -183.072569 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 18.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -380.780392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.780392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.942528 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.002 local terms energy: -151.394613 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 24.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -342.287385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.287385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945927 (E_RNA) where: Base-Base interactions energy: -235.189 where: short stacking energy: -112.657 Base-Backbone interact. energy: 0.023 local terms energy: -131.780251 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 24.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -379.097143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.184707 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -116.735 Base-Backbone interact. energy: -1.038 local terms energy: -147.755124 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 20.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -274.904732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.904732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.238281 (E_RNA) where: Base-Base interactions energy: -176.622 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.486 local terms energy: -128.129891 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 30.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -539.190176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.190176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166600 (E_RNA) where: Base-Base interactions energy: -357.911 where: short stacking energy: -177.515 Base-Backbone interact. energy: 0.195 local terms energy: -194.450629 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 12.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -486.626803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.626803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418746 (E_RNA) where: Base-Base interactions energy: -320.445 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.566 local terms energy: -179.407785 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -517.535620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.535620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286436 (E_RNA) where: Base-Base interactions energy: -339.017 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.634 local terms energy: -190.635475 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 12.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -511.855453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.855453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452610 (E_RNA) where: Base-Base interactions energy: -337.901 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.046 local terms energy: -187.506437 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 13.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -489.992481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.992481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176675 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.166 local terms energy: -188.506204 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -441.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.238113 (E_RNA) where: Base-Base interactions energy: -290.047 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.379 local terms energy: -164.811907 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 13.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -353.868265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.868265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.753641 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -104.895 Base-Backbone interact. energy: 1.337 local terms energy: -145.269405 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 24.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -352.447943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.447943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339907 (E_RNA) where: Base-Base interactions energy: -226.559 where: short stacking energy: -109.594 Base-Backbone interact. energy: 3.170 local terms energy: -143.951124 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -371.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.458540 (E_RNA) where: Base-Base interactions energy: -245.319 where: short stacking energy: -117.361 Base-Backbone interact. energy: 0.017 local terms energy: -146.156844 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -301.689106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.689106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.763610 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.928 local terms energy: -127.304842 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 25.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -538.762481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.762481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483471 (E_RNA) where: Base-Base interactions energy: -358.813 where: short stacking energy: -187.648 Base-Backbone interact. energy: -0.212 local terms energy: -192.458325 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 12.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -519.624922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127164 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -179.883 Base-Backbone interact. energy: -0.773 local terms energy: -179.103447 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -488.594724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.565674 (E_RNA) where: Base-Base interactions energy: -329.734 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.621 local terms energy: -173.693930 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 14.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -488.893682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.209703 (E_RNA) where: Base-Base interactions energy: -324.520 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.073 local terms energy: -178.616415 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 14.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -479.657190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.657190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585757 (E_RNA) where: Base-Base interactions energy: -310.544 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.004 local terms energy: -185.037204 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -454.821467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179430 (E_RNA) where: Base-Base interactions energy: -298.879 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.653 local terms energy: -169.647090 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 14.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -377.388045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.388045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.113101 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.790 local terms energy: -147.606946 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 20.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -368.979251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.979251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930947 (E_RNA) where: Base-Base interactions energy: -243.423 where: short stacking energy: -120.968 Base-Backbone interact. energy: -1.751 local terms energy: -143.756540 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 19.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -342.780030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.780030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.137310 (E_RNA) where: Base-Base interactions energy: -220.863 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.094 local terms energy: -146.180581 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 24.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -312.932341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.932341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.910325 (E_RNA) where: Base-Base interactions energy: -213.933 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.814 local terms energy: -124.163150 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 25.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -552.439979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400309 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -187.037 Base-Backbone interact. energy: -0.501 local terms energy: -203.579039 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -525.192569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958704 (E_RNA) where: Base-Base interactions energy: -350.352 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.006 local terms energy: -186.600772 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -489.778327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.778327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267603 (E_RNA) where: Base-Base interactions energy: -316.468 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.055 local terms energy: -189.744552 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 16.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -485.217180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987899 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.363 local terms energy: -175.820358 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 22.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -473.155125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.695709 (E_RNA) where: Base-Base interactions energy: -300.827 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.038 local terms energy: -187.831368 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -415.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.445979 (E_RNA) where: Base-Base interactions energy: -281.675 where: short stacking energy: -136.989 Base-Backbone interact. energy: 1.017 local terms energy: -152.788438 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 18.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -398.939314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.939314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.444782 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -133.514 Base-Backbone interact. energy: 0.907 local terms energy: -163.340529 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 23.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -341.973809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.973809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.659468 (E_RNA) where: Base-Base interactions energy: -245.856 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.967 local terms energy: -119.836248 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 24.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -327.109682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138026 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -98.710 Base-Backbone interact. energy: 1.044 local terms energy: -157.370464 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 30.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -298.858486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.858486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.205663 (E_RNA) where: Base-Base interactions energy: -197.831 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.098 local terms energy: -128.276979 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 27.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -539.017552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725132 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -190.792 Base-Backbone interact. energy: -0.711 local terms energy: -198.153838 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -513.088463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.088463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198634 (E_RNA) where: Base-Base interactions energy: -327.651 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.074 local terms energy: -198.473454 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 13.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -519.211148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.211148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239133 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -178.930 Base-Backbone interact. energy: -0.126 local terms energy: -187.198466 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -482.760757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.760757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960880 (E_RNA) where: Base-Base interactions energy: -313.122 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.605 local terms energy: -185.233499 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -463.305827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.305827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.548274 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.149 local terms energy: -155.803114 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 14.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -391.961025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662564 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.093 local terms energy: -150.476638 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 21.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -403.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.413745 (E_RNA) where: Base-Base interactions energy: -276.802 where: short stacking energy: -138.351 Base-Backbone interact. energy: -2.011 local terms energy: -146.600839 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 21.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -371.451849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398900 (E_RNA) where: Base-Base interactions energy: -235.860 where: short stacking energy: -122.955 Base-Backbone interact. energy: 1.605 local terms energy: -160.143406 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 22.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -327.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.345684 (E_RNA) where: Base-Base interactions energy: -222.764 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.262 local terms energy: -130.882507 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 25.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -292.021803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.021803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.572662 (E_RNA) where: Base-Base interactions energy: -175.318 where: short stacking energy: -95.039 Base-Backbone interact. energy: -1.018 local terms energy: -143.236553 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 27.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -534.704075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393319 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.859 local terms energy: -199.107590 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -528.512980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.512980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355109 (E_RNA) where: Base-Base interactions energy: -344.549 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.012 local terms energy: -195.794053 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -530.653347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.653347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139347 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -182.475 Base-Backbone interact. energy: -1.497 local terms energy: -196.206839 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -60.949 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -505.854592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842843 (E_RNA) where: Base-Base interactions energy: -326.205 where: short stacking energy: -181.254 Base-Backbone interact. energy: 0.988 local terms energy: -191.625567 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -451.304397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.304397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.666598 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -161.893 Base-Backbone interact. energy: 0.587 local terms energy: -165.616246 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 19.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -402.510655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.053646 (E_RNA) where: Base-Base interactions energy: -276.810 where: short stacking energy: -128.966 Base-Backbone interact. energy: 1.992 local terms energy: -154.236262 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 26.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -413.377317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.377317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.668544 (E_RNA) where: Base-Base interactions energy: -283.009 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.687 local terms energy: -152.972482 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 23.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -387.847001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.658367 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -125.843 Base-Backbone interact. energy: 0.805 local terms energy: -148.081297 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 15.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -308.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.693138 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.456 local terms energy: -121.745547 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 24.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -334.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.291662 (E_RNA) where: Base-Base interactions energy: -228.617 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.145 local terms energy: -127.529437 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 21.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -538.070177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301097 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -179.659 Base-Backbone interact. energy: -0.327 local terms energy: -203.011736 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -533.745117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.095236 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -183.911 Base-Backbone interact. energy: -0.008 local terms energy: -195.517721 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -516.170028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.170028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.317551 (E_RNA) where: Base-Base interactions energy: -322.945 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.111 local terms energy: -203.262324 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -492.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.307862 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.675 local terms energy: -190.938254 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 17.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -456.133070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.133070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683753 (E_RNA) where: Base-Base interactions energy: -302.534 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.736 local terms energy: -169.413831 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 16.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -423.104310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.104310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516119 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -142.516 Base-Backbone interact. energy: -1.014 local terms energy: -174.319408 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 26.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -386.057434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.515531 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -121.874 Base-Backbone interact. energy: 1.227 local terms energy: -150.999113 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 23.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -403.702566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.702566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155806 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -138.140 Base-Backbone interact. energy: 0.233 local terms energy: -156.260388 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 19.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -314.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590869 (E_RNA) where: Base-Base interactions energy: -215.581 where: short stacking energy: -109.257 Base-Backbone interact. energy: -1.307 local terms energy: -126.702810 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 29.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -315.913045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.913045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.075938 (E_RNA) where: Base-Base interactions energy: -210.802 where: short stacking energy: -98.453 Base-Backbone interact. energy: 1.441 local terms energy: -129.900025 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 23.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -535.882389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702843 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -185.752 Base-Backbone interact. energy: -0.543 local terms energy: -189.923024 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -515.794665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618064 (E_RNA) where: Base-Base interactions energy: -339.015 where: short stacking energy: -181.493 Base-Backbone interact. energy: -0.220 local terms energy: -190.382946 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 13.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -526.997656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309788 (E_RNA) where: Base-Base interactions energy: -345.601 where: short stacking energy: -180.188 Base-Backbone interact. energy: -0.543 local terms energy: -191.165901 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -497.812796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.812796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.063638 (E_RNA) where: Base-Base interactions energy: -331.095 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.227 local terms energy: -181.741029 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 15.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -453.116040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.116040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.796092 (E_RNA) where: Base-Base interactions energy: -307.723 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.139 local terms energy: -162.934389 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 17.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -439.897733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.897733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.178151 (E_RNA) where: Base-Base interactions energy: -288.596 where: short stacking energy: -143.418 Base-Backbone interact. energy: 0.297 local terms energy: -169.879952 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 18.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -421.025256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.025256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.573497 (E_RNA) where: Base-Base interactions energy: -286.370 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.342 local terms energy: -153.861224 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -335.720746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.720746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.144880 (E_RNA) where: Base-Base interactions energy: -220.401 where: short stacking energy: -114.735 Base-Backbone interact. energy: -0.169 local terms energy: -138.575127 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 23.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -339.218132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.218132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.481248 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.929 local terms energy: -135.531220 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 29.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -337.288407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.331692 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -112.425 Base-Backbone interact. energy: -1.233 local terms energy: -135.244990 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 21.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -534.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677892 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -184.445 Base-Backbone interact. energy: -0.005 local terms energy: -197.066860 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -523.270499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.270499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713328 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.724 local terms energy: -184.983651 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 13.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -527.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.514031 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -184.245 Base-Backbone interact. energy: -0.415 local terms energy: -192.247626 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -500.126054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.126054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969632 (E_RNA) where: Base-Base interactions energy: -325.637 where: short stacking energy: -170.718 Base-Backbone interact. energy: 0.601 local terms energy: -191.933574 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 16.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -450.280975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.280975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.719385 (E_RNA) where: Base-Base interactions energy: -294.334 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.087 local terms energy: -169.298732 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -418.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.436542 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.800 local terms energy: -171.183151 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 21.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -398.973164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.973164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.157394 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.262 local terms energy: -160.167064 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 20.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -358.729557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.561504 (E_RNA) where: Base-Base interactions energy: -232.059 where: short stacking energy: -110.526 Base-Backbone interact. energy: 0.524 local terms energy: -147.026115 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 19.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -357.930790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.930790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.184578 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.795 local terms energy: -132.528693 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 27.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -281.241916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.241916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.515050 (E_RNA) where: Base-Base interactions energy: -174.556 where: short stacking energy: -88.191 Base-Backbone interact. energy: -1.560 local terms energy: -129.398725 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 24.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -537.148058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079008 (E_RNA) where: Base-Base interactions energy: -353.889 where: short stacking energy: -183.733 Base-Backbone interact. energy: -0.002 local terms energy: -195.187683 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -527.566946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.566946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137293 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -177.153 Base-Backbone interact. energy: -1.230 local terms energy: -188.419403 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -537.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945025 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.008 local terms energy: -208.046009 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -488.472945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.472945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328971 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -178.739 Base-Backbone interact. energy: -0.454 local terms energy: -172.725326 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 13.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -433.395844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.395844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.721046 (E_RNA) where: Base-Base interactions energy: -293.160 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.201 local terms energy: -160.360014 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 20.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -419.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349413 (E_RNA) where: Base-Base interactions energy: -273.367 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.055 local terms energy: -168.926699 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 22.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -431.716502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.716502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.267152 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.505 local terms energy: -164.915210 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 20.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -366.222520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.222520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.874061 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -122.173 Base-Backbone interact. energy: -0.473 local terms energy: -150.308829 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 24.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -305.021031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.021031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.775945 (E_RNA) where: Base-Base interactions energy: -194.866 where: short stacking energy: -114.112 Base-Backbone interact. energy: 0.523 local terms energy: -138.433365 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 27.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -316.098493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.098493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.840708 (E_RNA) where: Base-Base interactions energy: -226.121 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.032 local terms energy: -114.688439 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 24.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -542.662816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.662816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017068 (E_RNA) where: Base-Base interactions energy: -336.008 where: short stacking energy: -179.950 Base-Backbone interact. energy: -0.011 local terms energy: -217.998777 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -546.848309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.848309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767914 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -189.385 Base-Backbone interact. energy: -0.689 local terms energy: -205.625068 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -509.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425075 (E_RNA) where: Base-Base interactions energy: -321.905 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.627 local terms energy: -199.359581 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -472.532494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.258656 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.299 local terms energy: -174.156529 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: 17.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -480.201708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.125321 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -157.142 Base-Backbone interact. energy: -1.540 local terms energy: -178.185150 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -409.381780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.381780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.654318 (E_RNA) where: Base-Base interactions energy: -258.076 where: short stacking energy: -132.981 Base-Backbone interact. energy: 1.155 local terms energy: -175.733650 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -395.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.273541 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.918 local terms energy: -145.020020 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 19.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -356.448013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.448013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653039 (E_RNA) where: Base-Base interactions energy: -255.525 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.203 local terms energy: -136.925748 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 36.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -320.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.796696 (E_RNA) where: Base-Base interactions energy: -213.282 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.434 local terms energy: -127.081179 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 20.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -347.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.457952 (E_RNA) where: Base-Base interactions energy: -248.244 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.923 local terms energy: -142.137030 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 41.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -553.033470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.033470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361517 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -186.027 Base-Backbone interact. energy: -0.478 local terms energy: -207.213375 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 11.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -529.459484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595167 (E_RNA) where: Base-Base interactions energy: -347.540 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.122 local terms energy: -192.932371 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -508.956067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.956067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.491103 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.113 local terms energy: -187.646508 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -472.490169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.490169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.675544 (E_RNA) where: Base-Base interactions energy: -318.269 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.869 local terms energy: -170.537303 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 17.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -456.216625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.216625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.143891 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -145.150 Base-Backbone interact. energy: 3.575 local terms energy: -173.192787 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 14.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -409.765177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.765177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.569642 (E_RNA) where: Base-Base interactions energy: -272.828 where: short stacking energy: -131.559 Base-Backbone interact. energy: 0.018 local terms energy: -158.760114 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 21.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -395.145876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.145876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.985002 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.208 local terms energy: -148.189433 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 21.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -346.280430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.280430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611341 (E_RNA) where: Base-Base interactions energy: -224.554 where: short stacking energy: -110.238 Base-Backbone interact. energy: -1.292 local terms energy: -155.764979 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 35.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -358.729788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244437 (E_RNA) where: Base-Base interactions energy: -237.467 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.496 local terms energy: -146.281809 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 25.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -294.304918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.304918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.515847 (E_RNA) where: Base-Base interactions energy: -198.665 where: short stacking energy: -99.296 Base-Backbone interact. energy: 7.315 local terms energy: -128.165280 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 25.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -556.435123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318985 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -190.603 Base-Backbone interact. energy: -0.644 local terms energy: -200.701152 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -517.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801414 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -182.727 Base-Backbone interact. energy: 0.198 local terms energy: -191.991716 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 15.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -521.482755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293220 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.001 local terms energy: -180.009199 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 11.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -462.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251687 (E_RNA) where: Base-Base interactions energy: -306.829 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.009 local terms energy: -176.413692 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 20.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -474.331508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605645 (E_RNA) where: Base-Base interactions energy: -312.707 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.250 local terms energy: -176.648089 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: 15.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -426.304374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.304374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.623754 (E_RNA) where: Base-Base interactions energy: -286.485 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.028 local terms energy: -157.111376 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -397.524345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.603424 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.910 local terms energy: -166.424641 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 15.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -369.676536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.676536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.901805 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -116.102 Base-Backbone interact. energy: -1.152 local terms energy: -147.398997 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 24.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -335.722216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.722216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.800355 (E_RNA) where: Base-Base interactions energy: -213.945 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.679 local terms energy: -142.175600 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 21.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -326.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.526587 (E_RNA) where: Base-Base interactions energy: -220.078 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.367 local terms energy: -133.081977 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 27.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -522.293178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135927 (E_RNA) where: Base-Base interactions energy: -341.683 where: short stacking energy: -175.807 Base-Backbone interact. energy: 1.327 local terms energy: -191.780525 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -530.779245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964632 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -179.493 Base-Backbone interact. energy: -1.543 local terms energy: -191.755654 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -521.134114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.134114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748078 (E_RNA) where: Base-Base interactions energy: -346.170 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.145 local terms energy: -187.433055 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -468.577962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.577962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467078 (E_RNA) where: Base-Base interactions energy: -325.943 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.032 local terms energy: -157.491550 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 14.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -469.110176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.467823 (E_RNA) where: Base-Base interactions energy: -298.719 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.008 local terms energy: -187.740873 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 17.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -426.013369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.013369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958629 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.788 local terms energy: -164.514177 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 19.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -380.644562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.888127 (E_RNA) where: Base-Base interactions energy: -243.639 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.253 local terms energy: -163.995560 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 27.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -354.289426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.289426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422073 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -115.102 Base-Backbone interact. energy: 1.413 local terms energy: -131.123416 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 23.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -305.311730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.311730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.145883 (E_RNA) where: Base-Base interactions energy: -190.782 where: short stacking energy: -98.953 Base-Backbone interact. energy: -1.299 local terms energy: -136.065687 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 22.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -322.879096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.879096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.821171 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -118.162 Base-Backbone interact. energy: 0.216 local terms energy: -139.076211 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 28.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -530.612816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888979 (E_RNA) where: Base-Base interactions energy: -346.760 where: short stacking energy: -186.284 Base-Backbone interact. energy: -0.006 local terms energy: -197.122809 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -539.668449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242126 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -182.687 Base-Backbone interact. energy: -0.170 local terms energy: -205.945677 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -519.073984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.386459 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.002 local terms energy: -201.199339 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: 13.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -467.586754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.586754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.619376 (E_RNA) where: Base-Base interactions energy: -334.408 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.273 local terms energy: -151.362273 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 18.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -474.917683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.917683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329150 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.706 local terms energy: -181.756419 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 17.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -379.976189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.297500 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -114.073 Base-Backbone interact. energy: 0.403 local terms energy: -145.562148 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 25.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -403.248866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.645028 (E_RNA) where: Base-Base interactions energy: -268.744 where: short stacking energy: -142.920 Base-Backbone interact. energy: 0.417 local terms energy: -152.318191 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 17.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -375.629203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.629203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.104218 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -131.112 Base-Backbone interact. energy: 0.420 local terms energy: -140.571518 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 17.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -341.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.054122 (E_RNA) where: Base-Base interactions energy: -222.714 where: short stacking energy: -120.309 Base-Backbone interact. energy: -1.903 local terms energy: -144.437824 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 27.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -258.450867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.450867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325910 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -85.018 Base-Backbone interact. energy: 0.094 local terms energy: -125.506269 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 38.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -547.120481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.120481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171421 (E_RNA) where: Base-Base interactions energy: -364.791 where: short stacking energy: -188.057 Base-Backbone interact. energy: 0.804 local terms energy: -194.184866 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -511.228656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599214 (E_RNA) where: Base-Base interactions energy: -333.054 where: short stacking energy: -161.947 Base-Backbone interact. energy: 1.423 local terms energy: -191.968452 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 12.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -515.878503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292053 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.000 local terms energy: -195.927472 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 12.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -455.529547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.507624 (E_RNA) where: Base-Base interactions energy: -303.142 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.512 local terms energy: -168.853403 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 16.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -478.935554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.935554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329832 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.061 local terms energy: -187.389687 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -400.791474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.791474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.622877 (E_RNA) where: Base-Base interactions energy: -260.986 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.192 local terms energy: -156.444765 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 16.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -413.307328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.307328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.712802 (E_RNA) where: Base-Base interactions energy: -270.022 where: short stacking energy: -120.830 Base-Backbone interact. energy: 0.965 local terms energy: -165.655848 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 21.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -366.238281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.238281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.243694 (E_RNA) where: Base-Base interactions energy: -249.603 where: short stacking energy: -126.324 Base-Backbone interact. energy: -1.452 local terms energy: -147.188601 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 32.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -376.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932838 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -117.290 Base-Backbone interact. energy: -0.262 local terms energy: -145.468820 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 19.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -254.804034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.804034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.017069 (E_RNA) where: Base-Base interactions energy: -171.501 where: short stacking energy: -94.461 Base-Backbone interact. energy: -0.250 local terms energy: -117.266164 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 34.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -559.839613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529771 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -192.471 Base-Backbone interact. energy: -0.688 local terms energy: -210.007188 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -502.673642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.673642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866127 (E_RNA) where: Base-Base interactions energy: -339.928 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.088 local terms energy: -174.850687 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -498.407345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.407345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160054 (E_RNA) where: Base-Base interactions energy: -311.573 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.134 local terms energy: -200.453043 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 13.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -491.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.637735 (E_RNA) where: Base-Base interactions energy: -316.010 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.332 local terms energy: -188.296293 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -446.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.362675 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.667 local terms energy: -157.246863 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 17.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -435.023935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.023935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.024934 (E_RNA) where: Base-Base interactions energy: -288.933 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.252 local terms energy: -170.840754 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 25.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -388.865856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.865856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.403373 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.429 local terms energy: -152.909098 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 19.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -384.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.279191 (E_RNA) where: Base-Base interactions energy: -258.097 where: short stacking energy: -136.075 Base-Backbone interact. energy: 1.238 local terms energy: -158.419936 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 30.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -317.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952325 (E_RNA) where: Base-Base interactions energy: -209.994 where: short stacking energy: -104.149 Base-Backbone interact. energy: 0.449 local terms energy: -132.407677 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 24.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -281.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.733995 (E_RNA) where: Base-Base interactions energy: -196.054 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.093 local terms energy: -119.587331 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 34.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -540.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134094 (E_RNA) where: Base-Base interactions energy: -343.206 where: short stacking energy: -179.360 Base-Backbone interact. energy: -0.005 local terms energy: -206.923281 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -523.079979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.068405 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.626 local terms energy: -173.789251 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -506.492608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.717514 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.016 local terms energy: -184.395583 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 17.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -481.546514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.308368 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.093 local terms energy: -177.001595 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 14.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -451.094569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.094569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.888735 (E_RNA) where: Base-Base interactions energy: -289.697 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.429 local terms energy: -179.762768 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 18.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -430.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.997493 (E_RNA) where: Base-Base interactions energy: -292.237 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.619 local terms energy: -154.142046 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 16.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -375.754605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.754605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.140647 (E_RNA) where: Base-Base interactions energy: -257.810 where: short stacking energy: -127.129 Base-Backbone interact. energy: 1.275 local terms energy: -151.605549 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 32.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -397.152715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.152715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.942345 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.148 local terms energy: -143.643795 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 20.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -320.964477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.964477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.596501 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -108.128 Base-Backbone interact. energy: 0.710 local terms energy: -130.756880 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 32.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -244.619939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.619939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.607850 (E_RNA) where: Base-Base interactions energy: -148.918 where: short stacking energy: -77.709 Base-Backbone interact. energy: -1.068 local terms energy: -126.621674 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 31.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -535.751644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815237 (E_RNA) where: Base-Base interactions energy: -345.051 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.025 local terms energy: -204.739850 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 14.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -529.220786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.166600 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.006 local terms energy: -188.157869 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 16.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -490.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645541 (E_RNA) where: Base-Base interactions energy: -314.093 where: short stacking energy: -167.379 Base-Backbone interact. energy: 1.440 local terms energy: -184.992601 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -492.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.451919 (E_RNA) where: Base-Base interactions energy: -314.094 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.032 local terms energy: -190.325247 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 12.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -447.764074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.764074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081474 (E_RNA) where: Base-Base interactions energy: -296.895 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.596 local terms energy: -170.590979 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 20.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -427.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806490 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -126.092 Base-Backbone interact. energy: -1.264 local terms energy: -170.140567 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -382.329287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.329287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.927495 (E_RNA) where: Base-Base interactions energy: -254.554 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.287 local terms energy: -157.087489 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 29.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -395.969191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.969191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421497 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -127.283 Base-Backbone interact. energy: -1.042 local terms energy: -157.439126 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 19.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -323.995412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.995412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.846938 (E_RNA) where: Base-Base interactions energy: -210.198 where: short stacking energy: -90.219 Base-Backbone interact. energy: -1.060 local terms energy: -139.588852 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 26.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -266.094108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.094108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.951178 (E_RNA) where: Base-Base interactions energy: -173.072 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.128 local terms energy: -117.751363 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 24.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -543.070906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.023916 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.017 local terms energy: -196.855036 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -526.058761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.158164 (E_RNA) where: Base-Base interactions energy: -343.143 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.652 local terms energy: -197.362338 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 15.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -508.296090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.296090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.230328 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.186 local terms energy: -189.849630 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -475.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.298381 (E_RNA) where: Base-Base interactions energy: -306.421 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.046 local terms energy: -182.221165 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -438.599860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.599860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.853902 (E_RNA) where: Base-Base interactions energy: -285.439 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.084 local terms energy: -174.330783 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 21.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -446.897037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226576 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -153.210 Base-Backbone interact. energy: 0.109 local terms energy: -161.855459 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 20.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -393.190126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.456286 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -127.389 Base-Backbone interact. energy: 0.246 local terms energy: -161.722946 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 21.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -365.966105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.966105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546080 (E_RNA) where: Base-Base interactions energy: -224.948 where: short stacking energy: -118.138 Base-Backbone interact. energy: -1.475 local terms energy: -163.122304 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 23.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -366.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.196448 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.572 local terms energy: -137.009117 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 18.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -280.134954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.564410 (E_RNA) where: Base-Base interactions energy: -175.935 where: short stacking energy: -103.037 Base-Backbone interact. energy: 1.227 local terms energy: -129.856789 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 24.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -550.938183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876170 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.057 local terms energy: -204.322987 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -509.363505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.363505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766329 (E_RNA) where: Base-Base interactions energy: -335.751 where: short stacking energy: -181.990 Base-Backbone interact. energy: -0.025 local terms energy: -188.989514 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 15.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -519.250596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170193 (E_RNA) where: Base-Base interactions energy: -349.529 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.243 local terms energy: -180.397936 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -480.607923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712654 (E_RNA) where: Base-Base interactions energy: -314.100 where: short stacking energy: -158.152 Base-Backbone interact. energy: 0.392 local terms energy: -183.004349 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -448.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022489 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.289 local terms energy: -169.583459 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 18.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -432.380728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.380728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642116 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -148.505 Base-Backbone interact. energy: -1.117 local terms energy: -162.313012 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 25.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -399.973594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.973594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.829007 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.868 local terms energy: -156.431295 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 16.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -352.154497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.259446 (E_RNA) where: Base-Base interactions energy: -215.426 where: short stacking energy: -116.141 Base-Backbone interact. energy: -1.251 local terms energy: -152.582397 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 17.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -364.633015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.633015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.204256 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.628 local terms energy: -142.428097 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 24.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -277.618106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.618106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.511460 (E_RNA) where: Base-Base interactions energy: -184.004 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.362 local terms energy: -123.146098 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 29.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -546.606247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.613547 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -183.618 Base-Backbone interact. energy: -0.176 local terms energy: -199.734713 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -524.979138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.618763 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -181.783 Base-Backbone interact. energy: -0.049 local terms energy: -180.691731 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -501.361585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445034 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -169.147 Base-Backbone interact. energy: 1.680 local terms energy: -187.201462 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 14.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -511.567995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.567995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113146 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.476 local terms energy: -191.641873 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -455.218060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.218060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166315 (E_RNA) where: Base-Base interactions energy: -301.940 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.639 local terms energy: -169.587567 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 16.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -442.514155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.514155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.751831 (E_RNA) where: Base-Base interactions energy: -285.282 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.457 local terms energy: -178.013200 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 21.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -385.233237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.957645 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -110.602 Base-Backbone interact. energy: 0.376 local terms energy: -158.485740 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 20.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -390.771752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.771752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.477668 (E_RNA) where: Base-Base interactions energy: -255.879 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.553 local terms energy: -150.045824 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 15.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -318.343390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.343390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.048993 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.391 local terms energy: -149.342105 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 26.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -297.136598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.136598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.673145 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -92.608 Base-Backbone interact. energy: -1.607 local terms energy: -128.490147 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 26.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -550.866278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528605 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -184.882 Base-Backbone interact. energy: -0.710 local terms energy: -206.202383 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -531.433797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608285 (E_RNA) where: Base-Base interactions energy: -356.806 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.007 local terms energy: -188.795384 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 14.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -503.997012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.997012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.205436 (E_RNA) where: Base-Base interactions energy: -338.746 where: short stacking energy: -176.673 Base-Backbone interact. energy: 0.136 local terms energy: -182.595024 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 17.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -499.964216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809410 (E_RNA) where: Base-Base interactions energy: -326.668 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.166 local terms energy: -190.289817 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 16.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -458.815274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.815274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.505329 (E_RNA) where: Base-Base interactions energy: -317.366 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.034 local terms energy: -158.105634 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 16.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -417.819985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.819985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828629 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.058 local terms energy: -151.918908 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -400.931265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.931265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.836451 (E_RNA) where: Base-Base interactions energy: -277.175 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.275 local terms energy: -147.386531 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 23.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -385.325009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.804019 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -132.242 Base-Backbone interact. energy: -0.219 local terms energy: -156.072518 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 21.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -322.303139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.761475 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.202 local terms energy: -173.263300 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 40.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -265.982184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.982184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.592330 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -102.428 Base-Backbone interact. energy: 3.205 local terms energy: -119.665407 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 41.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -539.070908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.070908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919935 (E_RNA) where: Base-Base interactions energy: -346.325 where: short stacking energy: -182.160 Base-Backbone interact. energy: -0.479 local terms energy: -199.115911 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -523.260719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022425 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.077 local terms energy: -187.774174 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 11.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -515.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032614 (E_RNA) where: Base-Base interactions energy: -344.125 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.045 local terms energy: -187.862978 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 17.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -465.362379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.362379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307445 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -149.902 Base-Backbone interact. energy: 1.579 local terms energy: -183.975192 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -435.967872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.967872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.361241 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.470 local terms energy: -164.505114 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 19.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -439.509020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.509020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.846969 (E_RNA) where: Base-Base interactions energy: -292.660 where: short stacking energy: -141.994 Base-Backbone interact. energy: 0.210 local terms energy: -164.396958 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 17.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -400.907004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.907004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.494565 (E_RNA) where: Base-Base interactions energy: -272.513 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.113 local terms energy: -148.867741 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 20.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -397.125406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.125406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.167374 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.348 local terms energy: -146.704025 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 19.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -343.591392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.591392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.890028 (E_RNA) where: Base-Base interactions energy: -219.892 where: short stacking energy: -108.610 Base-Backbone interact. energy: 2.941 local terms energy: -143.938360 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 17.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -306.258804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.258804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994531 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -102.621 Base-Backbone interact. energy: -1.312 local terms energy: -125.347295 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 25.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -545.004101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073426 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -187.524 Base-Backbone interact. energy: 0.587 local terms energy: -208.634089 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -522.477242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.153676 (E_RNA) where: Base-Base interactions energy: -346.209 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.036 local terms energy: -195.908381 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 19.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -499.798832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054743 (E_RNA) where: Base-Base interactions energy: -331.939 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.270 local terms energy: -180.845333 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -496.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413179 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.020 local terms energy: -184.631850 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 12.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -409.855204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.855204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.311521 (E_RNA) where: Base-Base interactions energy: -274.091 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.340 local terms energy: -154.880521 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 19.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -417.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.930463 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.133 local terms energy: -166.647088 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 19.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -399.713922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.713922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.842960 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -122.567 Base-Backbone interact. energy: -1.407 local terms energy: -166.495091 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 26.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -343.237770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.237770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597601 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -111.249 Base-Backbone interact. energy: -1.539 local terms energy: -133.596258 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 27.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -358.531822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.531822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262632 (E_RNA) where: Base-Base interactions energy: -228.512 where: short stacking energy: -121.237 Base-Backbone interact. energy: -1.205 local terms energy: -153.545870 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 24.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -283.348745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.348745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.836638 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -101.019 Base-Backbone interact. energy: 0.040 local terms energy: -117.772474 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 26.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -527.170486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904979 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -183.101 Base-Backbone interact. energy: -0.636 local terms energy: -190.156154 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -514.991144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952455 (E_RNA) where: Base-Base interactions energy: -326.956 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.810 local terms energy: -201.186517 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 13.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -490.283211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.283211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753319 (E_RNA) where: Base-Base interactions energy: -328.331 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.291 local terms energy: -177.131230 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 15.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -485.810527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458313 (E_RNA) where: Base-Base interactions energy: -313.508 where: short stacking energy: -162.325 Base-Backbone interact. energy: -1.167 local terms energy: -188.944532 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 15.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -424.988990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.988990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.244366 (E_RNA) where: Base-Base interactions energy: -296.457 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.575 local terms energy: -153.212966 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 25.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -420.491173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.491173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.911259 (E_RNA) where: Base-Base interactions energy: -269.419 where: short stacking energy: -141.600 Base-Backbone interact. energy: 0.113 local terms energy: -172.604597 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 21.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -402.629551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.629551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.270942 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -135.874 Base-Backbone interact. energy: 1.457 local terms energy: -166.793839 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 21.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -329.414476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.414476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457409 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.891 local terms energy: -148.132617 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 35.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -367.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.737261 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.166 local terms energy: -141.679305 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 24.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -264.119085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.607239 (E_RNA) where: Base-Base interactions energy: -176.947 where: short stacking energy: -98.713 Base-Backbone interact. energy: 0.281 local terms energy: -120.813613 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 32.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -528.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048577 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -174.902 Base-Backbone interact. energy: 0.178 local terms energy: -190.556640 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -529.135449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.618109 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -179.175 Base-Backbone interact. energy: -0.582 local terms energy: -207.517181 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -499.159232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262227 (E_RNA) where: Base-Base interactions energy: -332.746 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.050 local terms energy: -186.465876 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 20.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -491.474320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.506580 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -156.327 Base-Backbone interact. energy: -1.196 local terms energy: -183.013058 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 17.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -437.990665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.990665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.177357 (E_RNA) where: Base-Base interactions energy: -287.002 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.833 local terms energy: -172.341392 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 22.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -436.417937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.417937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.258069 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -136.270 Base-Backbone interact. energy: 1.050 local terms energy: -169.862001 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 17.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -408.974385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.974385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.013456 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.699 local terms energy: -163.684987 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 20.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -387.244754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.244754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.663715 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.270 local terms energy: -151.372943 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 17.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -350.792465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.792465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.741890 (E_RNA) where: Base-Base interactions energy: -217.626 where: short stacking energy: -101.032 Base-Backbone interact. energy: -0.538 local terms energy: -150.577862 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -253.535853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.535853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.794060 (E_RNA) where: Base-Base interactions energy: -165.687 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.363 local terms energy: -123.743653 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 36.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -535.138217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.138217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.253948 (E_RNA) where: Base-Base interactions energy: -346.925 where: short stacking energy: -177.640 Base-Backbone interact. energy: -0.595 local terms energy: -200.786830 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 12.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -515.602740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.602740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000119 (E_RNA) where: Base-Base interactions energy: -332.994 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.602 local terms energy: -190.404266 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -487.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036588 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.136 local terms energy: -178.082490 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -491.892109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.892109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820612 (E_RNA) where: Base-Base interactions energy: -316.030 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.777 local terms energy: -194.014080 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -440.250638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.250638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.179569 (E_RNA) where: Base-Base interactions energy: -292.934 where: short stacking energy: -126.573 Base-Backbone interact. energy: -1.586 local terms energy: -167.659831 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 21.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -431.597156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.933095 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.537 local terms energy: -161.709096 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 24.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -409.098182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.098182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.510693 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -132.507 Base-Backbone interact. energy: -1.341 local terms energy: -157.022520 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -412.330081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.938365 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.085 local terms energy: -158.159353 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 23.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -367.903506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.903506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688326 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.830 local terms energy: -158.578724 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 21.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -241.109263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.191864 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -66.833 Base-Backbone interact. energy: -1.325 local terms energy: -125.648754 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 30.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -536.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239160 (E_RNA) where: Base-Base interactions energy: -345.804 where: short stacking energy: -186.346 Base-Backbone interact. energy: -0.962 local terms energy: -201.473061 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -514.207757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640214 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.134 local terms energy: -200.824108 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -512.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.808936 (E_RNA) where: Base-Base interactions energy: -332.207 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.075 local terms energy: -190.526574 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 10.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -482.986497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.986497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892881 (E_RNA) where: Base-Base interactions energy: -324.955 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.344 local terms energy: -171.593736 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 13.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -430.877549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.877549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.447423 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.145 local terms energy: -179.174155 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 20.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -428.136950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.136950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.269524 (E_RNA) where: Base-Base interactions energy: -288.010 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.147 local terms energy: -156.113127 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 16.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -386.767786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.767786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.924971 (E_RNA) where: Base-Base interactions energy: -263.614 where: short stacking energy: -123.878 Base-Backbone interact. energy: -1.362 local terms energy: -145.948303 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 24.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -367.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.633441 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.519 local terms energy: -140.674616 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 23.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -360.409021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.409021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.050055 (E_RNA) where: Base-Base interactions energy: -224.524 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.154 local terms energy: -152.371295 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 16.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -215.901301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.901301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.724904 (E_RNA) where: Base-Base interactions energy: -135.377 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.197 local terms energy: -127.151266 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 46.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -545.200313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457154 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -183.267 Base-Backbone interact. energy: -0.118 local terms energy: -202.156088 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 16.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -522.617894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.489777 (E_RNA) where: Base-Base interactions energy: -340.406 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.206 local terms energy: -192.878540 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -510.171938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969486 (E_RNA) where: Base-Base interactions energy: -326.608 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.145 local terms energy: -192.216645 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -471.445409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.445409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907423 (E_RNA) where: Base-Base interactions energy: -308.350 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.138 local terms energy: -179.419116 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 16.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -476.264541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.264541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741865 (E_RNA) where: Base-Base interactions energy: -312.934 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.055 local terms energy: -175.753634 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 12.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -449.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.889263 (E_RNA) where: Base-Base interactions energy: -306.505 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.188 local terms energy: -168.196039 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 25.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -405.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.715594 (E_RNA) where: Base-Base interactions energy: -269.951 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.382 local terms energy: -157.383002 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 22.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -364.389250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.389250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.961884 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -107.493 Base-Backbone interact. energy: -0.263 local terms energy: -156.657867 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 17.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -386.278458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.489692 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.018 local terms energy: -134.051771 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 22.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -248.575982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.575982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.564335 (E_RNA) where: Base-Base interactions energy: -165.946 where: short stacking energy: -85.833 Base-Backbone interact. energy: -0.897 local terms energy: -114.721569 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 32.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -544.607069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922878 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -178.322 Base-Backbone interact. energy: -0.615 local terms energy: -202.643729 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 15.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -511.404358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.404358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431698 (E_RNA) where: Base-Base interactions energy: -329.281 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.279 local terms energy: -196.871994 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 15.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -506.137612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.137612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434869 (E_RNA) where: Base-Base interactions energy: -342.935 where: short stacking energy: -167.604 Base-Backbone interact. energy: 0.861 local terms energy: -180.360655 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 16.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -474.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263940 (E_RNA) where: Base-Base interactions energy: -312.776 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.717 local terms energy: -173.771488 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -469.173948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.173948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608053 (E_RNA) where: Base-Base interactions energy: -302.412 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.015 local terms energy: -182.180439 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -423.588045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.588045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.981206 (E_RNA) where: Base-Base interactions energy: -280.926 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.875 local terms energy: -161.179476 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 19.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -407.957173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.957173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.822869 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -116.790 Base-Backbone interact. energy: -0.950 local terms energy: -161.968431 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 23.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -384.277732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.277732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.054230 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -129.140 Base-Backbone interact. energy: -0.340 local terms energy: -152.350335 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 26.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -321.777696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.777696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.846174 (E_RNA) where: Base-Base interactions energy: -194.894 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.420 local terms energy: -147.532017 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 21.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -251.871563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.871563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.437703 (E_RNA) where: Base-Base interactions energy: -154.437 where: short stacking energy: -81.248 Base-Backbone interact. energy: 0.729 local terms energy: -134.728914 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 36.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -549.788578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815354 (E_RNA) where: Base-Base interactions energy: -370.982 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.715 local terms energy: -196.655131 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 18.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -515.772888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.852920 (E_RNA) where: Base-Base interactions energy: -341.673 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.182 local terms energy: -190.997861 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 17.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -490.494664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.494664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.542604 (E_RNA) where: Base-Base interactions energy: -313.957 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.244 local terms energy: -187.341237 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 11.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -493.394979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685279 (E_RNA) where: Base-Base interactions energy: -313.724 where: short stacking energy: -161.448 Base-Backbone interact. energy: 0.465 local terms energy: -194.426787 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 14.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -470.386893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.386893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.973386 (E_RNA) where: Base-Base interactions energy: -297.173 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.649 local terms energy: -190.663949 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -424.781300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.428633 (E_RNA) where: Base-Base interactions energy: -289.669 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.345 local terms energy: -154.414972 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -406.084252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.084252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.138528 (E_RNA) where: Base-Base interactions energy: -261.493 where: short stacking energy: -136.895 Base-Backbone interact. energy: -1.265 local terms energy: -165.380665 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 22.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -399.593392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.593392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.087316 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.263 local terms energy: -152.138089 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 18.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -349.981529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.882392 (E_RNA) where: Base-Base interactions energy: -245.657 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.556 local terms energy: -130.670127 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 26.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -223.178364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.789151 (E_RNA) where: Base-Base interactions energy: -148.926 where: short stacking energy: -69.542 Base-Backbone interact. energy: 1.557 local terms energy: -110.420042 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 34.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -532.864941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.864941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452803 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.004 local terms energy: -197.941623 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 15.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -534.769451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165730 (E_RNA) where: Base-Base interactions energy: -345.220 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.003 local terms energy: -205.942568 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 16.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -494.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.119511 (E_RNA) where: Base-Base interactions energy: -315.331 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.101 local terms energy: -190.687764 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -492.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.973843 (E_RNA) where: Base-Base interactions energy: -310.225 where: short stacking energy: -166.031 Base-Backbone interact. energy: 0.374 local terms energy: -196.122615 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 13.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -453.505050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.899230 (E_RNA) where: Base-Base interactions energy: -293.179 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.010 local terms energy: -182.710379 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 22.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -423.770966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.770966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.260523 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.150 local terms energy: -184.264624 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 19.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -412.317924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.104708 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -144.865 Base-Backbone interact. energy: 6.720 local terms energy: -157.203803 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -404.973710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.973710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.906012 (E_RNA) where: Base-Base interactions energy: -284.096 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.209 local terms energy: -144.601314 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 23.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -344.657625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.657625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.137054 (E_RNA) where: Base-Base interactions energy: -240.919 where: short stacking energy: -126.288 Base-Backbone interact. energy: 3.533 local terms energy: -138.751141 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 31.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -276.780506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.780506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.729817 (E_RNA) where: Base-Base interactions energy: -175.747 where: short stacking energy: -79.693 Base-Backbone interact. energy: -1.130 local terms energy: -122.852572 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 22.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -547.143017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641505 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.005 local terms energy: -199.137468 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 15.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -521.094138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.611072 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.288 local terms energy: -193.525567 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 16.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -520.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081400 (E_RNA) where: Base-Base interactions energy: -340.427 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.006 local terms energy: -192.648194 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -479.794532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.794532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693477 (E_RNA) where: Base-Base interactions energy: -312.796 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.287 local terms energy: -183.610278 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 16.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -436.803519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.803519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188570 (E_RNA) where: Base-Base interactions energy: -283.050 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.005 local terms energy: -169.134020 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 15.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -399.563512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.563512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289254 (E_RNA) where: Base-Base interactions energy: -277.112 where: short stacking energy: -143.170 Base-Backbone interact. energy: 1.060 local terms energy: -155.237193 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 31.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -408.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.113393 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.983 local terms energy: -159.586529 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 22.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -352.367414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.334296 (E_RNA) where: Base-Base interactions energy: -234.152 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.058 local terms energy: -135.123989 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 16.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -362.354886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.354886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.423720 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -122.294 Base-Backbone interact. energy: 0.239 local terms energy: -138.889597 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 21.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -291.281256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.281256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.627168 (E_RNA) where: Base-Base interactions energy: -196.740 where: short stacking energy: -90.855 Base-Backbone interact. energy: 0.364 local terms energy: -117.251940 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 22.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -549.921964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.921964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575575 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -183.617 Base-Backbone interact. energy: -0.003 local terms energy: -204.482968 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 15.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -534.097763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.097763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.949357 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -183.984 Base-Backbone interact. energy: -0.474 local terms energy: -190.861346 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -502.816373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.291186 (E_RNA) where: Base-Base interactions energy: -333.024 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.001 local terms energy: -187.266052 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 17.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -477.463033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.226645 (E_RNA) where: Base-Base interactions energy: -309.816 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.205 local terms energy: -184.206293 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 16.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -445.720504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.720504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.257982 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.242 local terms energy: -169.767975 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 16.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -430.909844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.909844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.315606 (E_RNA) where: Base-Base interactions energy: -291.993 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.126 local terms energy: -161.195956 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 22.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -379.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.376664 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -120.284 Base-Backbone interact. energy: -1.164 local terms energy: -153.662612 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 29.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -413.107073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.107073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.276408 (E_RNA) where: Base-Base interactions energy: -284.409 where: short stacking energy: -132.151 Base-Backbone interact. energy: 1.569 local terms energy: -156.436765 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 26.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -330.265797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.265797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.777737 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.283 local terms energy: -134.151539 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 26.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -269.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.973691 (E_RNA) where: Base-Base interactions energy: -175.789 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.587 local terms energy: -119.597710 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 26.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -537.029987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277637 (E_RNA) where: Base-Base interactions energy: -353.539 where: short stacking energy: -185.689 Base-Backbone interact. energy: -0.003 local terms energy: -199.735481 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: 16.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -533.643652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178588 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.008 local terms energy: -198.281651 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -520.689294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376815 (E_RNA) where: Base-Base interactions energy: -343.747 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.706 local terms energy: -190.923470 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 14.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -482.285256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.285256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677432 (E_RNA) where: Base-Base interactions energy: -325.539 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.163 local terms energy: -173.975965 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 17.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -432.448671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.448671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.443179 (E_RNA) where: Base-Base interactions energy: -283.243 where: short stacking energy: -138.135 Base-Backbone interact. energy: -1.879 local terms energy: -170.321259 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 22.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -450.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961725 (E_RNA) where: Base-Base interactions energy: -302.830 where: short stacking energy: -152.333 Base-Backbone interact. energy: -1.507 local terms energy: -161.624671 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 15.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -439.656866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.499619 (E_RNA) where: Base-Base interactions energy: -298.971 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.222 local terms energy: -165.305902 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 24.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -368.172718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.568202 (E_RNA) where: Base-Base interactions energy: -251.208 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.879 local terms energy: -138.481367 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 22.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -309.090695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.672778 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.968 local terms energy: -140.811151 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 20.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -363.965603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.965603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.466689 (E_RNA) where: Base-Base interactions energy: -236.190 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.098 local terms energy: -149.178458 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 21.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -537.681517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.681517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442729 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -174.139 Base-Backbone interact. energy: -0.021 local terms energy: -196.628922 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 18.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -529.520914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051197 (E_RNA) where: Base-Base interactions energy: -337.906 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.222 local terms energy: -199.923475 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -504.939941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211366 (E_RNA) where: Base-Base interactions energy: -337.782 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.390 local terms energy: -183.038955 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -492.240955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.824235 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.903 local terms energy: -179.323427 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 18.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -437.466913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.466913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.417421 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -143.469 Base-Backbone interact. energy: -2.080 local terms energy: -160.814533 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 21.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -449.712630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.712630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526792 (E_RNA) where: Base-Base interactions energy: -292.661 where: short stacking energy: -139.581 Base-Backbone interact. energy: 2.812 local terms energy: -177.677728 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 17.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -424.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.931041 (E_RNA) where: Base-Base interactions energy: -286.531 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.636 local terms energy: -157.764136 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 20.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -334.952312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.952312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340043 (E_RNA) where: Base-Base interactions energy: -238.033 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.268 local terms energy: -121.038542 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 24.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -335.893528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.893528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.772371 (E_RNA) where: Base-Base interactions energy: -222.225 where: short stacking energy: -114.707 Base-Backbone interact. energy: 0.133 local terms energy: -140.681098 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 26.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -330.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.378160 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.103 local terms energy: -141.688657 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 26.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -554.318811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136133 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -182.025 Base-Backbone interact. energy: -0.048 local terms energy: -198.467768 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -528.117226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849494 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -178.468 Base-Backbone interact. energy: -0.028 local terms energy: -190.763611 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 18.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -483.320412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.320412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.093879 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.110 local terms energy: -181.900550 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 16.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -497.888467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.888467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810181 (E_RNA) where: Base-Base interactions energy: -331.126 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.780 local terms energy: -183.904317 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -458.078047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.420379 (E_RNA) where: Base-Base interactions energy: -297.978 where: short stacking energy: -151.795 Base-Backbone interact. energy: 0.128 local terms energy: -178.570539 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 18.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -416.502485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.502485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.209408 (E_RNA) where: Base-Base interactions energy: -276.650 where: short stacking energy: -135.792 Base-Backbone interact. energy: -2.548 local terms energy: -165.012156 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 27.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -433.646118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.646118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.272514 (E_RNA) where: Base-Base interactions energy: -295.026 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.066 local terms energy: -157.180552 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 18.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -347.017024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.876201 (E_RNA) where: Base-Base interactions energy: -224.009 where: short stacking energy: -104.469 Base-Backbone interact. energy: -1.642 local terms energy: -142.225520 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 20.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -306.214937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.214937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278767 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -107.491 Base-Backbone interact. energy: 0.395 local terms energy: -121.754087 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 27.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -296.833293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.833293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.504532 (E_RNA) where: Base-Base interactions energy: -200.140 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.729 local terms energy: -129.636112 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 33.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -555.922746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.922746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315232 (E_RNA) where: Base-Base interactions energy: -366.752 where: short stacking energy: -185.435 Base-Backbone interact. energy: -0.005 local terms energy: -198.558558 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -540.448033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886136 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.293 local terms energy: -194.529564 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: 16.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -488.334047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.892332 (E_RNA) where: Base-Base interactions energy: -315.858 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.080 local terms energy: -187.954249 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -480.606263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.606263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619023 (E_RNA) where: Base-Base interactions energy: -327.182 where: short stacking energy: -159.447 Base-Backbone interact. energy: 0.229 local terms energy: -174.665870 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 21.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -479.736132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.736132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.442107 (E_RNA) where: Base-Base interactions energy: -314.244 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.023 local terms energy: -181.174708 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 15.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -442.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.504284 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.632 local terms energy: -157.889301 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 17.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -406.921415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.921415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.501683 (E_RNA) where: Base-Base interactions energy: -252.847 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.005 local terms energy: -168.650436 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 14.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -368.608123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.608123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.090184 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -124.820 Base-Backbone interact. energy: 3.079 local terms energy: -138.050649 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 20.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -368.208466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.208466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.055243 (E_RNA) where: Base-Base interactions energy: -232.801 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.597 local terms energy: -151.657425 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 16.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -306.620848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.620848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.008435 (E_RNA) where: Base-Base interactions energy: -197.569 where: short stacking energy: -91.406 Base-Backbone interact. energy: 0.545 local terms energy: -132.984703 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 23.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -525.642102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361022 (E_RNA) where: Base-Base interactions energy: -349.335 where: short stacking energy: -182.511 Base-Backbone interact. energy: -0.127 local terms energy: -192.899259 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 16.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -540.538726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482027 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -186.490 Base-Backbone interact. energy: -0.312 local terms energy: -190.766433 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -491.384945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.462950 (E_RNA) where: Base-Base interactions energy: -336.999 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.393 local terms energy: -176.070900 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 22.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -491.353175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548954 (E_RNA) where: Base-Base interactions energy: -329.253 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.501 local terms energy: -178.795180 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 17.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -468.176916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.176916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734974 (E_RNA) where: Base-Base interactions energy: -289.857 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.311 local terms energy: -193.567246 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -471.262141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.262141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811687 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.255 local terms energy: -172.343378 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 20.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -409.221949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.221949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.711795 (E_RNA) where: Base-Base interactions energy: -282.889 where: short stacking energy: -141.967 Base-Backbone interact. energy: 0.696 local terms energy: -146.519156 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 19.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -399.505170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.505170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.407777 (E_RNA) where: Base-Base interactions energy: -258.466 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.419 local terms energy: -155.522667 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -312.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674223 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.627 local terms energy: -136.144581 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 21.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -320.328312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.328312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.284596 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.408 local terms energy: -114.166107 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 29.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -529.206181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468740 (E_RNA) where: Base-Base interactions energy: -348.804 where: short stacking energy: -171.049 Base-Backbone interact. energy: 0.561 local terms energy: -197.225458 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 16.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -532.639294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920239 (E_RNA) where: Base-Base interactions energy: -344.672 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.008 local terms energy: -197.240597 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -492.718366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.718366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569315 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.371 local terms energy: -192.851438 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 23.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -495.653498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631735 (E_RNA) where: Base-Base interactions energy: -323.912 where: short stacking energy: -176.042 Base-Backbone interact. energy: -0.153 local terms energy: -185.566309 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -457.979709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.979709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.976526 (E_RNA) where: Base-Base interactions energy: -308.139 where: short stacking energy: -144.118 Base-Backbone interact. energy: 0.909 local terms energy: -165.746548 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -459.148037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.148037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428118 (E_RNA) where: Base-Base interactions energy: -301.579 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.404 local terms energy: -170.444720 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -399.582848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.582848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.335837 (E_RNA) where: Base-Base interactions energy: -283.949 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.922 local terms energy: -134.465179 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 19.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -414.333067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.333067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.629279 (E_RNA) where: Base-Base interactions energy: -284.792 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.337 local terms energy: -153.500025 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 24.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -333.189786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.189786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234824 (E_RNA) where: Base-Base interactions energy: -211.292 where: short stacking energy: -103.402 Base-Backbone interact. energy: -0.083 local terms energy: -142.860470 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 21.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -325.202608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.235602 (E_RNA) where: Base-Base interactions energy: -211.246 where: short stacking energy: -97.941 Base-Backbone interact. energy: -1.157 local terms energy: -135.833039 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 23.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -541.975935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008038 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -178.161 Base-Backbone interact. energy: -0.037 local terms energy: -209.030801 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 18.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -533.248991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.248991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.489416 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -182.726 Base-Backbone interact. energy: 0.313 local terms energy: -188.718665 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 12.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -508.416914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484463 (E_RNA) where: Base-Base interactions energy: -336.595 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.065 local terms energy: -186.823862 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -461.930323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522000 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -163.056 Base-Backbone interact. energy: -2.121 local terms energy: -168.763187 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 21.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -485.358519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.358519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.746500 (E_RNA) where: Base-Base interactions energy: -325.917 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.091 local terms energy: -177.738773 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 18.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -462.114410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.880440 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.514 local terms energy: -170.830250 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 20.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -363.546807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.546807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543396 (E_RNA) where: Base-Base interactions energy: -244.076 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.212 local terms energy: -153.255240 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 33.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -350.313665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.313665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.402040 (E_RNA) where: Base-Base interactions energy: -222.723 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.994 local terms energy: -148.685094 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 22.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -316.908338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.908338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.087557 (E_RNA) where: Base-Base interactions energy: -202.965 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.692 local terms energy: -140.430250 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 27.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -302.360432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.360432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887449 (E_RNA) where: Base-Base interactions energy: -186.880 where: short stacking energy: -108.867 Base-Backbone interact. energy: -1.134 local terms energy: -140.873505 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 26.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -528.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.749746 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -183.259 Base-Backbone interact. energy: -0.402 local terms energy: -196.714432 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: 16.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -532.191598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.261820 (E_RNA) where: Base-Base interactions energy: -354.246 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.135 local terms energy: -185.880751 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -512.203900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018881 (E_RNA) where: Base-Base interactions energy: -342.101 where: short stacking energy: -175.554 Base-Backbone interact. energy: 0.590 local terms energy: -187.508244 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 16.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -485.405631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.405631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795059 (E_RNA) where: Base-Base interactions energy: -324.810 where: short stacking energy: -165.254 Base-Backbone interact. energy: 0.631 local terms energy: -177.615305 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 16.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -473.064971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416515 (E_RNA) where: Base-Base interactions energy: -316.509 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.158 local terms energy: -176.749336 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 20.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -451.533426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477261 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.023 local terms energy: -170.721827 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -350.660167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.660167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.459641 (E_RNA) where: Base-Base interactions energy: -244.178 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.250 local terms energy: -137.031160 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 30.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -342.652508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.652147 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.192 local terms energy: -125.680345 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 24.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -362.376310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.927391 (E_RNA) where: Base-Base interactions energy: -229.647 where: short stacking energy: -117.635 Base-Backbone interact. energy: 0.525 local terms energy: -151.805201 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 18.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -320.862467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.862467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.202697 (E_RNA) where: Base-Base interactions energy: -214.263 where: short stacking energy: -104.929 Base-Backbone interact. energy: -1.021 local terms energy: -130.919307 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 25.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -542.736391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.246885 (E_RNA) where: Base-Base interactions energy: -346.383 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.646 local terms energy: -204.217863 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -531.516044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382794 (E_RNA) where: Base-Base interactions energy: -358.834 where: short stacking energy: -182.324 Base-Backbone interact. energy: -0.692 local terms energy: -189.857221 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 17.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -515.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552421 (E_RNA) where: Base-Base interactions energy: -342.496 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.141 local terms energy: -187.915084 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 15.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -493.602129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.272793 (E_RNA) where: Base-Base interactions energy: -321.008 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.289 local terms energy: -184.975879 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -479.587263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.587263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.992862 (E_RNA) where: Base-Base interactions energy: -316.143 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.159 local terms energy: -181.690240 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 18.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -493.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366632 (E_RNA) where: Base-Base interactions energy: -312.891 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.069 local terms energy: -192.407236 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -400.514004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.365484 (E_RNA) where: Base-Base interactions energy: -286.182 where: short stacking energy: -138.872 Base-Backbone interact. energy: 0.295 local terms energy: -137.477633 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 22.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -360.063686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.063686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.711656 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -118.386 Base-Backbone interact. energy: -1.627 local terms energy: -156.229706 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 25.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -370.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226125 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.411 local terms energy: -157.356305 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -282.907001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.907001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.992986 (E_RNA) where: Base-Base interactions energy: -183.275 where: short stacking energy: -91.819 Base-Backbone interact. energy: -1.622 local terms energy: -131.095254 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 33.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -543.335924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601736 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -177.801 Base-Backbone interact. energy: -0.929 local terms energy: -199.966597 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -525.525873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.223230 (E_RNA) where: Base-Base interactions energy: -352.545 where: short stacking energy: -190.030 Base-Backbone interact. energy: -0.072 local terms energy: -191.606317 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 18.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -511.546356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.546356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.201202 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.136 local terms energy: -187.918128 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 17.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -492.804029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.804029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.339868 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.605 local terms energy: -184.058963 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 11.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -486.131032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.291653 (E_RNA) where: Base-Base interactions energy: -319.668 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.700 local terms energy: -181.923336 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 16.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -482.862956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202289 (E_RNA) where: Base-Base interactions energy: -320.892 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.033 local terms energy: -179.347812 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -376.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525736 (E_RNA) where: Base-Base interactions energy: -246.490 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.434 local terms energy: -149.602577 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 19.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -372.051178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.051178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.952766 (E_RNA) where: Base-Base interactions energy: -233.632 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.267 local terms energy: -162.053901 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 23.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -345.638181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.358195 (E_RNA) where: Base-Base interactions energy: -228.019 where: short stacking energy: -113.466 Base-Backbone interact. energy: 1.144 local terms energy: -141.483194 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 22.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -283.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866588 (E_RNA) where: Base-Base interactions energy: -188.960 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.993 local terms energy: -122.914181 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 29.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -537.325065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711724 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -181.132 Base-Backbone interact. energy: -0.370 local terms energy: -187.136595 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -517.575235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.575235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086772 (E_RNA) where: Base-Base interactions energy: -341.562 where: short stacking energy: -180.509 Base-Backbone interact. energy: -0.606 local terms energy: -193.919130 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 18.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -502.285425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.285425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.105428 (E_RNA) where: Base-Base interactions energy: -325.655 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.123 local terms energy: -193.327955 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 16.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -489.262226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.262226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781179 (E_RNA) where: Base-Base interactions energy: -337.510 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.746 local terms energy: -167.525479 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 16.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -468.147045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334249 (E_RNA) where: Base-Base interactions energy: -316.464 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.047 local terms energy: -167.823666 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 16.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -464.666010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.666010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.791040 (E_RNA) where: Base-Base interactions energy: -311.228 where: short stacking energy: -158.270 Base-Backbone interact. energy: -1.350 local terms energy: -168.213416 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 16.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -394.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.919434 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.560 local terms energy: -168.291280 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 18.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -390.705570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.223640 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -132.251 Base-Backbone interact. energy: 0.297 local terms energy: -144.052598 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 20.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -354.145881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.145881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.782610 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -113.828 Base-Backbone interact. energy: 1.314 local terms energy: -140.786616 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 23.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -311.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.395853 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.206 local terms energy: -132.429935 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 24.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -532.929225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.929225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.426111 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -177.570 Base-Backbone interact. energy: 1.578 local terms energy: -195.311273 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -515.017972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830112 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.138 local terms energy: -187.728037 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -506.862908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.862908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278213 (E_RNA) where: Base-Base interactions energy: -339.992 where: short stacking energy: -169.090 Base-Backbone interact. energy: 1.004 local terms energy: -187.290507 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 19.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -485.031667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320770 (E_RNA) where: Base-Base interactions energy: -324.288 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.257 local terms energy: -175.775237 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 15.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -485.953214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.953214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959325 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.312 local terms energy: -172.717591 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 21.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -428.957142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.957142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897183 (E_RNA) where: Base-Base interactions energy: -285.483 where: short stacking energy: -132.329 Base-Backbone interact. energy: 1.482 local terms energy: -168.896496 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 23.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -424.521231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.521231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746067 (E_RNA) where: Base-Base interactions energy: -281.104 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.150 local terms energy: -156.492971 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 13.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -348.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.367809 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.367 local terms energy: -140.144039 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 27.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -383.906029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.185345 (E_RNA) where: Base-Base interactions energy: -246.396 where: short stacking energy: -129.189 Base-Backbone interact. energy: 1.191 local terms energy: -154.980427 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 16.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -334.118278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.118278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.635812 (E_RNA) where: Base-Base interactions energy: -212.508 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.429 local terms energy: -138.698786 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 17.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -530.298886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.298886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974448 (E_RNA) where: Base-Base interactions energy: -336.368 where: short stacking energy: -177.983 Base-Backbone interact. energy: -0.003 local terms energy: -206.604107 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -521.509376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.509376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554327 (E_RNA) where: Base-Base interactions energy: -337.248 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.004 local terms energy: -195.302148 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -486.732127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.251230 (E_RNA) where: Base-Base interactions energy: -331.469 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.857 local terms energy: -170.925002 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 16.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -493.780413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.286380 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.053 local terms energy: -181.464191 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -476.319381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784408 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.426 local terms energy: -181.277701 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -462.293381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.293381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.981319 (E_RNA) where: Base-Base interactions energy: -298.318 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.134 local terms energy: -179.528518 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 15.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -417.417464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.417464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932962 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.169 local terms energy: -166.018970 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -366.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.193564 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -117.207 Base-Backbone interact. energy: -2.119 local terms energy: -159.448433 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 15.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -330.096101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.096101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.939910 (E_RNA) where: Base-Base interactions energy: -234.918 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.043 local terms energy: -114.978336 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 19.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -335.928621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.928621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.104374 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.590 local terms energy: -144.714454 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 24.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -540.408062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.408062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.413788 (E_RNA) where: Base-Base interactions energy: -345.273 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.001 local terms energy: -206.140347 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -519.717003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343501 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.253 local terms energy: -196.932748 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -480.524874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260901 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -154.890 Base-Backbone interact. energy: 2.117 local terms energy: -184.717213 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 21.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -486.439191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425460 (E_RNA) where: Base-Base interactions energy: -316.180 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.506 local terms energy: -188.739808 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 18.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -466.706687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.706687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.081924 (E_RNA) where: Base-Base interactions energy: -294.939 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.015 local terms energy: -189.752055 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -471.230042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.230042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299143 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.578 local terms energy: -170.901268 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 17.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -420.362656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.362656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.819383 (E_RNA) where: Base-Base interactions energy: -285.439 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.811 local terms energy: -154.568715 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 20.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -352.530896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.530896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.774070 (E_RNA) where: Base-Base interactions energy: -222.455 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.124 local terms energy: -149.195481 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 19.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -311.744044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.744044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.116899 (E_RNA) where: Base-Base interactions energy: -198.733 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.691 local terms energy: -139.692809 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 27.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -338.283564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.283564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.141076 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.759 local terms energy: -141.705887 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -543.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453769 (E_RNA) where: Base-Base interactions energy: -350.408 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.005 local terms energy: -206.041331 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -536.255333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.255333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004954 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -179.772 Base-Backbone interact. energy: -1.066 local terms energy: -194.675174 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -501.616830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078287 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.753 local terms energy: -182.516402 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 17.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -484.568793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213187 (E_RNA) where: Base-Base interactions energy: -316.698 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.070 local terms energy: -186.444920 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 18.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -484.402026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.463447 (E_RNA) where: Base-Base interactions energy: -312.142 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.089 local terms energy: -186.232758 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 14.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -466.918074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.918074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706219 (E_RNA) where: Base-Base interactions energy: -300.904 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.020 local terms energy: -182.782541 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 16.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -379.263228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.263228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.704211 (E_RNA) where: Base-Base interactions energy: -248.430 where: short stacking energy: -131.687 Base-Backbone interact. energy: -0.425 local terms energy: -148.848552 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 18.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -405.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154093 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.087 local terms energy: -158.202073 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 18.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -351.061910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.061910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.066861 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.079 local terms energy: -134.157781 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 25.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -286.156347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.156347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.921330 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.786 local terms energy: -128.291786 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 23.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -536.136223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.136223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.441211 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -178.929 Base-Backbone interact. energy: -0.202 local terms energy: -190.888225 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -497.432996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260712 (E_RNA) where: Base-Base interactions energy: -338.014 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.461 local terms energy: -172.785860 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 13.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -499.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386690 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.560 local terms energy: -174.688702 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -504.297108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.297108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400197 (E_RNA) where: Base-Base interactions energy: -341.820 where: short stacking energy: -176.192 Base-Backbone interact. energy: 0.899 local terms energy: -181.479674 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 18.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -478.794923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.498920 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.214 local terms energy: -168.930735 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -454.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.859543 (E_RNA) where: Base-Base interactions energy: -303.579 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.549 local terms energy: -171.731582 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 21.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -384.692393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.133125 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -119.537 Base-Backbone interact. energy: 1.082 local terms energy: -168.130968 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 27.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -403.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826345 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -122.950 Base-Backbone interact. energy: -1.969 local terms energy: -159.147668 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 22.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -383.537726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.852771 (E_RNA) where: Base-Base interactions energy: -253.351 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.213 local terms energy: -160.289177 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 30.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -274.611746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.611746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.707469 (E_RNA) where: Base-Base interactions energy: -182.925 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.163 local terms energy: -127.620152 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 36.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -533.504351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.105621 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.915 local terms energy: -201.108539 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -521.052729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653879 (E_RNA) where: Base-Base interactions energy: -351.910 where: short stacking energy: -177.971 Base-Backbone interact. energy: 0.966 local terms energy: -182.709919 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 12.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -514.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.223763 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.050 local terms energy: -191.514116 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 17.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -495.229510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449557 (E_RNA) where: Base-Base interactions energy: -333.611 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.909 local terms energy: -171.929118 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -472.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474629 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.083 local terms energy: -179.320163 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -446.649805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.649805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.638867 (E_RNA) where: Base-Base interactions energy: -288.254 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.425 local terms energy: -177.960051 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 19.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -425.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.718244 (E_RNA) where: Base-Base interactions energy: -285.515 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.625 local terms energy: -152.578788 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 13.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -365.990190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700877 (E_RNA) where: Base-Base interactions energy: -240.230 where: short stacking energy: -118.834 Base-Backbone interact. energy: 2.588 local terms energy: -153.059800 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 24.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -244.500667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.500667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.558009 (E_RNA) where: Base-Base interactions energy: -167.973 where: short stacking energy: -93.889 Base-Backbone interact. energy: 2.691 local terms energy: -117.275370 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 38.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -346.204666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.204666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.685422 (E_RNA) where: Base-Base interactions energy: -228.723 where: short stacking energy: -108.503 Base-Backbone interact. energy: 0.381 local terms energy: -142.343536 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 24.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -523.737845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.737845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991758 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.324 local terms energy: -183.476298 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -530.873221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.873221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203185 (E_RNA) where: Base-Base interactions energy: -354.130 where: short stacking energy: -188.789 Base-Backbone interact. energy: -0.015 local terms energy: -193.058917 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 16.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -511.667041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.667041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666584 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -173.148 Base-Backbone interact. energy: 0.430 local terms energy: -185.023027 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -496.695510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.695510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745343 (E_RNA) where: Base-Base interactions energy: -319.480 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.041 local terms energy: -186.223801 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -474.853549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.853549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387609 (E_RNA) where: Base-Base interactions energy: -293.968 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.015 local terms energy: -196.404488 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 15.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -464.115139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.115139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068678 (E_RNA) where: Base-Base interactions energy: -316.627 where: short stacking energy: -156.001 Base-Backbone interact. energy: 0.424 local terms energy: -166.865627 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 18.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -422.010797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.010797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.491004 (E_RNA) where: Base-Base interactions energy: -273.333 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.505 local terms energy: -165.653327 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 17.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -365.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.629625 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.205 local terms energy: -142.508501 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 18.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -274.428836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.428836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.724509 (E_RNA) where: Base-Base interactions energy: -177.097 where: short stacking energy: -88.179 Base-Backbone interact. energy: 0.747 local terms energy: -126.374071 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 28.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -329.626056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.626056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.861774 (E_RNA) where: Base-Base interactions energy: -222.659 where: short stacking energy: -105.246 Base-Backbone interact. energy: -1.313 local terms energy: -132.889484 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 27.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -530.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646755 (E_RNA) where: Base-Base interactions energy: -343.749 where: short stacking energy: -170.325 Base-Backbone interact. energy: 0.063 local terms energy: -202.960448 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 16.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -513.865853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.656567 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.371 local terms energy: -191.432437 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -518.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317546 (E_RNA) where: Base-Base interactions energy: -337.304 where: short stacking energy: -177.664 Base-Backbone interact. energy: -0.010 local terms energy: -193.003795 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -489.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904686 (E_RNA) where: Base-Base interactions energy: -320.399 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.116 local terms energy: -182.390453 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 13.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -473.762466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.917400 (E_RNA) where: Base-Base interactions energy: -316.342 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.019 local terms energy: -174.556647 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 17.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -453.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.185217 (E_RNA) where: Base-Base interactions energy: -308.384 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.343 local terms energy: -162.458480 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 17.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -430.669691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.669691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.890686 (E_RNA) where: Base-Base interactions energy: -302.064 where: short stacking energy: -153.091 Base-Backbone interact. energy: 0.728 local terms energy: -147.555276 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 18.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -329.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929651 (E_RNA) where: Base-Base interactions energy: -220.945 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.514 local terms energy: -132.470971 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 23.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -323.599248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.599248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246115 (E_RNA) where: Base-Base interactions energy: -212.964 where: short stacking energy: -103.849 Base-Backbone interact. energy: -1.465 local terms energy: -132.816266 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 23.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -317.286782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.286782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188509 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.486 local terms energy: -139.701329 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 23.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -531.158988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.158988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644015 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -183.319 Base-Backbone interact. energy: -0.301 local terms energy: -198.890006 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -527.709774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958533 (E_RNA) where: Base-Base interactions energy: -355.053 where: short stacking energy: -192.737 Base-Backbone interact. energy: -0.336 local terms energy: -185.569391 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -514.811253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792082 (E_RNA) where: Base-Base interactions energy: -337.555 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.019 local terms energy: -191.218302 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 13.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -480.369971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582150 (E_RNA) where: Base-Base interactions energy: -313.612 where: short stacking energy: -158.157 Base-Backbone interact. energy: 0.724 local terms energy: -181.693883 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -473.481971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185914 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.009 local terms energy: -173.472308 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 15.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -462.876258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.667556 (E_RNA) where: Base-Base interactions energy: -312.435 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.217 local terms energy: -166.016328 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 15.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -395.425059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.685677 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -126.989 Base-Backbone interact. energy: 1.763 local terms energy: -158.561889 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 20.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -378.992699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.992699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.919518 (E_RNA) where: Base-Base interactions energy: -249.973 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.834 local terms energy: -153.112596 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 24.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -349.826584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.826584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073039 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.507 local terms energy: -143.812980 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 25.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -329.465125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.663131 (E_RNA) where: Base-Base interactions energy: -205.572 where: short stacking energy: -93.886 Base-Backbone interact. energy: 0.348 local terms energy: -146.510123 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 22.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -534.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645237 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -188.897 Base-Backbone interact. energy: -0.386 local terms energy: -200.942494 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 18.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -515.664370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.664370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373614 (E_RNA) where: Base-Base interactions energy: -334.869 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.111 local terms energy: -194.394248 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 13.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -514.925806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.925806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927805 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.004 local terms energy: -182.871969 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 19.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -495.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.668139 (E_RNA) where: Base-Base interactions energy: -323.688 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.621 local terms energy: -186.358912 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 14.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -476.614422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.614422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.161414 (E_RNA) where: Base-Base interactions energy: -309.453 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.029 local terms energy: -179.679574 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -442.290002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.486215 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -146.991 Base-Backbone interact. energy: 3.082 local terms energy: -160.503360 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -412.707822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.783256 (E_RNA) where: Base-Base interactions energy: -259.710 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.662 local terms energy: -168.411174 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 16.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -372.686358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.652419 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.883 local terms energy: -158.056881 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 20.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -339.388251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.388251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.218100 (E_RNA) where: Base-Base interactions energy: -226.482 where: short stacking energy: -110.577 Base-Backbone interact. energy: 2.150 local terms energy: -138.886638 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 23.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -316.459523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.459523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.796408 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.754 local terms energy: -130.538256 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 31.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -539.565966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208875 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.046 local terms energy: -205.149401 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 16.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -527.737856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814954 (E_RNA) where: Base-Base interactions energy: -352.238 where: short stacking energy: -175.769 Base-Backbone interact. energy: -1.091 local terms energy: -189.485981 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 15.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -496.599018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.599018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511818 (E_RNA) where: Base-Base interactions energy: -331.227 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.010 local terms energy: -182.274019 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -55.873 Dist. restrs. and SS energy: 16.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -486.981609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.981609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605561 (E_RNA) where: Base-Base interactions energy: -315.592 where: short stacking energy: -167.136 Base-Backbone interact. energy: 0.094 local terms energy: -185.107164 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -490.792067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436371 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.791 local terms energy: -179.620006 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -429.068674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.068674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.522087 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.221 local terms energy: -158.027707 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 17.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -390.022168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.529282 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.643 local terms energy: -164.386070 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 23.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -372.469551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.675671 (E_RNA) where: Base-Base interactions energy: -226.933 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.656 local terms energy: -166.087154 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 21.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -339.605729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.605729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.407130 (E_RNA) where: Base-Base interactions energy: -209.923 where: short stacking energy: -101.179 Base-Backbone interact. energy: -2.141 local terms energy: -145.342875 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 17.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -290.480918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.480918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.107154 (E_RNA) where: Base-Base interactions energy: -206.238 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.795 local terms energy: -112.074108 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 28.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -543.178404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460155 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -179.117 Base-Backbone interact. energy: -0.194 local terms energy: -198.816062 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 21.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -528.589036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979342 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -192.546 Base-Backbone interact. energy: -1.127 local terms energy: -187.011316 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 17.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -493.257218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897544 (E_RNA) where: Base-Base interactions energy: -328.511 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.049 local terms energy: -180.337443 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -480.659496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.055442 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.626 local terms energy: -176.894173 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 17.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -496.823746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.696058 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.564 local terms energy: -187.612652 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 13.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -445.832197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.832197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.690730 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.471 local terms energy: -153.353429 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 18.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -403.000443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.200480 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -133.991 Base-Backbone interact. energy: 4.054 local terms energy: -159.994403 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 18.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -370.895744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.579797 (E_RNA) where: Base-Base interactions energy: -236.416 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.661 local terms energy: -153.502918 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 19.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -361.989978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.989978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.672897 (E_RNA) where: Base-Base interactions energy: -238.997 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.525 local terms energy: -142.150473 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 19.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -307.659778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.659778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.328280 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.229 local terms energy: -137.488990 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 24.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -544.599623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788311 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -186.460 Base-Backbone interact. energy: -1.243 local terms energy: -192.824701 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -520.353776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520189 (E_RNA) where: Base-Base interactions energy: -351.213 where: short stacking energy: -180.169 Base-Backbone interact. energy: -0.033 local terms energy: -186.273322 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 17.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -504.043383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.043383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030228 (E_RNA) where: Base-Base interactions energy: -331.413 where: short stacking energy: -176.953 Base-Backbone interact. energy: -0.305 local terms energy: -188.311510 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: 15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -500.094898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.094898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710310 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -183.684 Base-Backbone interact. energy: -0.006 local terms energy: -182.689469 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -484.902894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.670808 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.091 local terms energy: -173.231516 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 15.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -446.803342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.803342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.849912 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.318 local terms energy: -178.103789 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -409.620119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.620119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.318730 (E_RNA) where: Base-Base interactions energy: -288.170 where: short stacking energy: -133.412 Base-Backbone interact. energy: -2.522 local terms energy: -144.626844 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 25.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -364.278499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623024 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.585 local terms energy: -157.421026 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 23.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -391.671033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.671033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.209899 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.783 local terms energy: -153.303498 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 27.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -310.347396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.347396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.019611 (E_RNA) where: Base-Base interactions energy: -209.177 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.450 local terms energy: -137.392598 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 36.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -542.054115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.054115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888577 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -182.483 Base-Backbone interact. energy: -0.500 local terms energy: -195.785271 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 17.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -526.063520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.063520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512300 (E_RNA) where: Base-Base interactions energy: -344.509 where: short stacking energy: -178.914 Base-Backbone interact. energy: -0.336 local terms energy: -197.667762 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 16.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -505.545290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.545290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673753 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.633 local terms energy: -189.528701 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 16.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -508.160648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603469 (E_RNA) where: Base-Base interactions energy: -337.751 where: short stacking energy: -179.846 Base-Backbone interact. energy: -0.759 local terms energy: -183.093639 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 13.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -456.713071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.713071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306171 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -150.231 Base-Backbone interact. energy: 1.444 local terms energy: -169.729611 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 14.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -478.707055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.707055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.855318 (E_RNA) where: Base-Base interactions energy: -319.277 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.131 local terms energy: -174.447835 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 15.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -414.427339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.427339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.908113 (E_RNA) where: Base-Base interactions energy: -283.475 where: short stacking energy: -135.069 Base-Backbone interact. energy: -2.628 local terms energy: -151.805424 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 23.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -385.993212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.993212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.260956 (E_RNA) where: Base-Base interactions energy: -250.709 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.171 local terms energy: -150.381211 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 15.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -375.927225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.927225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313066 (E_RNA) where: Base-Base interactions energy: -250.607 where: short stacking energy: -117.447 Base-Backbone interact. energy: -1.045 local terms energy: -153.660767 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 29.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -286.890795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.890795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382433 (E_RNA) where: Base-Base interactions energy: -181.488 where: short stacking energy: -89.711 Base-Backbone interact. energy: 0.525 local terms energy: -141.419370 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 35.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -546.300885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188346 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -189.281 Base-Backbone interact. energy: -0.966 local terms energy: -192.095012 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 16.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -526.098995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244290 (E_RNA) where: Base-Base interactions energy: -349.563 where: short stacking energy: -171.255 Base-Backbone interact. energy: -1.089 local terms energy: -192.591736 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 17.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -509.454437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.454437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.337172 (E_RNA) where: Base-Base interactions energy: -333.697 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.600 local terms energy: -191.039632 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 15.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -528.565349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318738 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.446 local terms energy: -207.096807 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -433.518122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.518122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.060461 (E_RNA) where: Base-Base interactions energy: -299.142 where: short stacking energy: -152.176 Base-Backbone interact. energy: 0.810 local terms energy: -153.728073 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -460.614491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.614491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643296 (E_RNA) where: Base-Base interactions energy: -299.095 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.286 local terms energy: -176.262134 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 15.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -411.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.354046 (E_RNA) where: Base-Base interactions energy: -277.354 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.079 local terms energy: -154.921276 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 21.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -377.070059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.070059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.875609 (E_RNA) where: Base-Base interactions energy: -238.057 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.577 local terms energy: -151.241425 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -400.218055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.218055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.968968 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.357 local terms energy: -137.434902 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 17.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -307.095037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.661150 (E_RNA) where: Base-Base interactions energy: -210.064 where: short stacking energy: -112.377 Base-Backbone interact. energy: 1.039 local terms energy: -122.635652 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 24.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -537.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201458 (E_RNA) where: Base-Base interactions energy: -353.432 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.030 local terms energy: -199.738776 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 15.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -535.050975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587788 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -182.314 Base-Backbone interact. energy: -0.221 local terms energy: -190.798131 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 16.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -521.114374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430054 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -182.904 Base-Backbone interact. energy: -0.429 local terms energy: -195.454733 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -484.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.962977 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.013 local terms energy: -182.637547 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 17.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -468.594461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776348 (E_RNA) where: Base-Base interactions energy: -306.848 where: short stacking energy: -156.672 Base-Backbone interact. energy: 0.776 local terms energy: -178.704329 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 16.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -397.571574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.571574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.859563 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.403 local terms energy: -148.876245 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 19.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -409.571708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.571708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.618067 (E_RNA) where: Base-Base interactions energy: -290.441 where: short stacking energy: -125.112 Base-Backbone interact. energy: -1.158 local terms energy: -141.019681 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 23.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -397.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.046238 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.072 local terms energy: -157.571448 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 20.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -369.220098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.220098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.954841 (E_RNA) where: Base-Base interactions energy: -252.915 where: short stacking energy: -113.800 Base-Backbone interact. energy: 0.798 local terms energy: -144.837329 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 27.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -358.161924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.161924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182815 (E_RNA) where: Base-Base interactions energy: -239.640 where: short stacking energy: -115.646 Base-Backbone interact. energy: -1.390 local terms energy: -140.152819 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 23.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -543.068883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313641 (E_RNA) where: Base-Base interactions energy: -349.417 where: short stacking energy: -190.356 Base-Backbone interact. energy: -0.063 local terms energy: -209.834339 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 16.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -542.126783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.923502 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -188.602 Base-Backbone interact. energy: -0.011 local terms energy: -199.156517 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 13.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -507.080509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584985 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.427 local terms energy: -193.481129 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: 16.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -487.723321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.402470 (E_RNA) where: Base-Base interactions energy: -335.414 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.668 local terms energy: -173.321024 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 21.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -453.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617950 (E_RNA) where: Base-Base interactions energy: -310.285 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.025 local terms energy: -158.308168 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 15.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -439.774928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.774928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.777631 (E_RNA) where: Base-Base interactions energy: -301.551 where: short stacking energy: -126.823 Base-Backbone interact. energy: -2.447 local terms energy: -161.779490 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 26.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -396.196446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.196446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.653143 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.544 local terms energy: -160.583468 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 21.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -387.798142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.798142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.685932 (E_RNA) where: Base-Base interactions energy: -258.149 where: short stacking energy: -138.130 Base-Backbone interact. energy: 1.274 local terms energy: -152.810499 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 21.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -367.655435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.655435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.574548 (E_RNA) where: Base-Base interactions energy: -249.028 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.652 local terms energy: -136.893776 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 18.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -320.222288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.222288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.109073 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -111.923 Base-Backbone interact. energy: 4.401 local terms energy: -133.383025 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 29.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -540.048348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.048348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053392 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.000 local terms energy: -205.780733 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -535.169624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.169624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583077 (E_RNA) where: Base-Base interactions energy: -352.518 where: short stacking energy: -187.897 Base-Backbone interact. energy: -0.534 local terms energy: -199.530616 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 17.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -509.989860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468302 (E_RNA) where: Base-Base interactions energy: -329.216 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.451 local terms energy: -199.801018 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 19.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -483.073319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.073319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.647202 (E_RNA) where: Base-Base interactions energy: -322.948 where: short stacking energy: -180.986 Base-Backbone interact. energy: -0.101 local terms energy: -181.598047 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 21.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -467.675934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.088396 (E_RNA) where: Base-Base interactions energy: -306.220 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.478 local terms energy: -179.390001 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 18.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -413.107118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.107118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.670653 (E_RNA) where: Base-Base interactions energy: -288.157 where: short stacking energy: -129.643 Base-Backbone interact. energy: 5.485 local terms energy: -157.998562 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 27.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -382.513033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.513033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.846678 (E_RNA) where: Base-Base interactions energy: -244.650 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.791 local terms energy: -151.405263 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 14.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -387.360021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.360021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.672423 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.880 local terms energy: -155.499817 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 26.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -306.292892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.292892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.028987 (E_RNA) where: Base-Base interactions energy: -195.992 where: short stacking energy: -100.804 Base-Backbone interact. energy: -0.253 local terms energy: -133.783964 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 23.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -328.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.289770 (E_RNA) where: Base-Base interactions energy: -219.823 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.434 local terms energy: -133.032884 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 24.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -550.524528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744743 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -188.410 Base-Backbone interact. energy: -1.087 local terms energy: -197.887461 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -531.605864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.605864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.795753 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.039 local terms energy: -196.605002 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 19.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -482.215440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.215440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643144 (E_RNA) where: Base-Base interactions energy: -323.437 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.082 local terms energy: -177.124189 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 18.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -479.402958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.402958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144003 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.260 local terms energy: -179.683049 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -468.736821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.736821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316376 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.161 local terms energy: -180.403553 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 21.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -450.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.879291 (E_RNA) where: Base-Base interactions energy: -290.699 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.822 local terms energy: -173.358792 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 14.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -381.973723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.973723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.704018 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.175 local terms energy: -143.889459 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 20.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -346.408877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.408877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.785755 (E_RNA) where: Base-Base interactions energy: -219.333 where: short stacking energy: -110.642 Base-Backbone interact. energy: -1.034 local terms energy: -148.418754 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 22.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -303.154845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.154845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.971315 (E_RNA) where: Base-Base interactions energy: -209.869 where: short stacking energy: -108.403 Base-Backbone interact. energy: 1.422 local terms energy: -123.523535 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 28.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -330.565146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.565146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.851175 (E_RNA) where: Base-Base interactions energy: -227.436 where: short stacking energy: -110.186 Base-Backbone interact. energy: -1.048 local terms energy: -120.366537 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 18.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -546.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921974 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -182.879 Base-Backbone interact. energy: -0.500 local terms energy: -200.880729 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -525.788791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132489 (E_RNA) where: Base-Base interactions energy: -344.131 where: short stacking energy: -189.212 Base-Backbone interact. energy: -0.007 local terms energy: -192.994656 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -489.735144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.735144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.203750 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.730 local terms energy: -180.098080 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -479.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.461727 (E_RNA) where: Base-Base interactions energy: -315.002 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.023 local terms energy: -180.437095 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 16.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -471.826202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.826202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.756205 (E_RNA) where: Base-Base interactions energy: -301.527 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.004 local terms energy: -192.225410 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 21.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -450.719880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.719880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.668857 (E_RNA) where: Base-Base interactions energy: -291.008 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.015 local terms energy: -174.646427 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 14.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -399.387995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.387995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.376991 (E_RNA) where: Base-Base interactions energy: -278.429 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.458 local terms energy: -143.490174 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 22.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -364.726980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.726980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584016 (E_RNA) where: Base-Base interactions energy: -232.838 where: short stacking energy: -108.937 Base-Backbone interact. energy: -0.467 local terms energy: -155.279314 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 23.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -380.061914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.061914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.757105 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -122.449 Base-Backbone interact. energy: 0.128 local terms energy: -143.844203 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 17.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -277.625140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.625140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.753422 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.224 local terms energy: -118.287639 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 29.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -546.725061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.725061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789047 (E_RNA) where: Base-Base interactions energy: -355.082 where: short stacking energy: -196.428 Base-Backbone interact. energy: -0.658 local terms energy: -203.049138 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -517.227209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.227209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455767 (E_RNA) where: Base-Base interactions energy: -336.094 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.025 local terms energy: -194.987389 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -511.048753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.663686 (E_RNA) where: Base-Base interactions energy: -345.877 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.032 local terms energy: -182.755147 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 17.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -486.118870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373958 (E_RNA) where: Base-Base interactions energy: -328.313 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.070 local terms energy: -177.185008 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 19.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -466.454476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630608 (E_RNA) where: Base-Base interactions energy: -309.200 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.829 local terms energy: -176.601357 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 20.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -422.129877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.129877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.863627 (E_RNA) where: Base-Base interactions energy: -279.932 where: short stacking energy: -133.674 Base-Backbone interact. energy: 0.513 local terms energy: -161.444961 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 18.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -408.180361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.180361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.974882 (E_RNA) where: Base-Base interactions energy: -261.255 where: short stacking energy: -122.828 Base-Backbone interact. energy: 0.520 local terms energy: -166.240161 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -373.945863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.945863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.274566 (E_RNA) where: Base-Base interactions energy: -253.409 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.159 local terms energy: -140.706730 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 20.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -382.578690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.578690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.339598 (E_RNA) where: Base-Base interactions energy: -258.986 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.668 local terms energy: -148.685822 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 25.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -291.674339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.674339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518624 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -85.459 Base-Backbone interact. energy: 0.405 local terms energy: -120.344709 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 18.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -542.038692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.038692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164422 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.404 local terms energy: -203.334607 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 12.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -516.414717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.414717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613301 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.198 local terms energy: -188.087602 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -499.495798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167722 (E_RNA) where: Base-Base interactions energy: -325.885 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.393 local terms energy: -189.889813 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 16.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -468.261149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567622 (E_RNA) where: Base-Base interactions energy: -307.389 where: short stacking energy: -154.508 Base-Backbone interact. energy: 0.659 local terms energy: -179.838500 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 18.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -454.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.116084 (E_RNA) where: Base-Base interactions energy: -311.151 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.832 local terms energy: -163.132726 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 20.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -418.217299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.217299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.462112 (E_RNA) where: Base-Base interactions energy: -270.054 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.216 local terms energy: -166.191850 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 18.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -404.786367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.786367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.202331 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -149.153 Base-Backbone interact. energy: -1.483 local terms energy: -146.769702 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 16.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -410.088620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.088620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293543 (E_RNA) where: Base-Base interactions energy: -271.751 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.013 local terms energy: -152.529557 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 14.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -375.534887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.534887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.613640 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.981 local terms energy: -140.587995 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -323.437104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.437104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.911395 (E_RNA) where: Base-Base interactions energy: -218.080 where: short stacking energy: -101.544 Base-Backbone interact. energy: -1.128 local terms energy: -133.703382 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 29.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -550.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718122 (E_RNA) where: Base-Base interactions energy: -354.870 where: short stacking energy: -183.393 Base-Backbone interact. energy: -0.033 local terms energy: -207.815242 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -531.464189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.464189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352711 (E_RNA) where: Base-Base interactions energy: -342.799 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.080 local terms energy: -201.473745 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -509.033349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.033349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563071 (E_RNA) where: Base-Base interactions energy: -340.992 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.528 local terms energy: -184.042806 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -480.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699504 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.398 local terms energy: -184.036868 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 18.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -485.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132296 (E_RNA) where: Base-Base interactions energy: -326.237 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.210 local terms energy: -179.685355 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 20.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -430.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.083599 (E_RNA) where: Base-Base interactions energy: -274.718 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.559 local terms energy: -174.806144 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 19.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -418.951441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.039269 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -143.328 Base-Backbone interact. energy: 0.178 local terms energy: -160.366024 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 22.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -386.273032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.273032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.387839 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -122.414 Base-Backbone interact. energy: -1.148 local terms energy: -147.812941 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 17.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -365.089916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.089916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814637 (E_RNA) where: Base-Base interactions energy: -249.823 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.148 local terms energy: -132.843087 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -328.783406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.783406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.751132 (E_RNA) where: Base-Base interactions energy: -221.807 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.701 local terms energy: -134.242707 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 27.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -531.329916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581432 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.202 local terms energy: -196.208010 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 15.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -539.676934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659166 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -187.308 Base-Backbone interact. energy: -0.017 local terms energy: -205.123470 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 12.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -467.002933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.796649 (E_RNA) where: Base-Base interactions energy: -308.824 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.226 local terms energy: -179.746263 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 21.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -496.919503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.919503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904758 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -179.425 Base-Backbone interact. energy: -1.023 local terms energy: -174.492124 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -473.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.842514 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.090 local terms energy: -179.306126 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 18.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -404.791124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.791124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.597489 (E_RNA) where: Base-Base interactions energy: -281.015 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.324 local terms energy: -143.257953 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 19.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -416.513030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.513030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797731 (E_RNA) where: Base-Base interactions energy: -278.716 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.432 local terms energy: -150.649438 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 13.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -413.507443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.507443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.587978 (E_RNA) where: Base-Base interactions energy: -277.864 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.271 local terms energy: -152.453118 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 17.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -348.387051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.387051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921342 (E_RNA) where: Base-Base interactions energy: -204.686 where: short stacking energy: -97.826 Base-Backbone interact. energy: -3.627 local terms energy: -161.608951 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 21.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -326.737353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.578603 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.164 local terms energy: -137.111794 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 31.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -524.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216384 (E_RNA) where: Base-Base interactions energy: -345.283 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.173 local terms energy: -189.760433 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -530.125483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.805523 (E_RNA) where: Base-Base interactions energy: -353.074 where: short stacking energy: -180.450 Base-Backbone interact. energy: -0.461 local terms energy: -190.270662 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 13.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -489.332653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.332653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500654 (E_RNA) where: Base-Base interactions energy: -323.575 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.304 local terms energy: -186.621678 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 21.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -487.364064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.606049 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.185 local terms energy: -173.537673 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 19.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -470.178272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.178272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.892394 (E_RNA) where: Base-Base interactions energy: -310.787 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.011 local terms energy: -175.093941 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 15.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -427.998375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.998375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.208029 (E_RNA) where: Base-Base interactions energy: -275.735 where: short stacking energy: -136.991 Base-Backbone interact. energy: 0.301 local terms energy: -168.774016 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 16.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -390.814981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.909916 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -121.655 Base-Backbone interact. energy: 4.591 local terms energy: -154.958036 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 18.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -404.815340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.815340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.372436 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.840 local terms energy: -152.784988 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 20.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -350.316678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.316678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.176698 (E_RNA) where: Base-Base interactions energy: -225.365 where: short stacking energy: -105.701 Base-Backbone interact. energy: -1.233 local terms energy: -142.578308 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 18.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -286.298113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.298113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557677 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.804 local terms energy: -130.487051 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 38.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -530.441867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.296573 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.078 local terms energy: -208.872827 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -523.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.925235 (E_RNA) where: Base-Base interactions energy: -344.455 where: short stacking energy: -185.506 Base-Backbone interact. energy: -0.007 local terms energy: -190.463459 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 11.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -511.190072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.190072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878297 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.002 local terms energy: -197.962209 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 16.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -500.199485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.199485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.027427 (E_RNA) where: Base-Base interactions energy: -340.921 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.246 local terms energy: -174.859962 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 15.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -473.094869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.094869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.518800 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.151 local terms energy: -186.783866 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -435.951968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.951968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.599581 (E_RNA) where: Base-Base interactions energy: -293.196 where: short stacking energy: -148.869 Base-Backbone interact. energy: 0.770 local terms energy: -160.174107 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -458.614924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.614924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980803 (E_RNA) where: Base-Base interactions energy: -315.875 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.416 local terms energy: -154.690226 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -348.269859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.269859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.128618 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -113.996 Base-Backbone interact. energy: 3.307 local terms energy: -129.856806 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 23.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -323.951778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.648387 (E_RNA) where: Base-Base interactions energy: -220.306 where: short stacking energy: -106.534 Base-Backbone interact. energy: -1.354 local terms energy: -129.989104 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 27.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -320.987011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.987011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.408079 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -97.066 Base-Backbone interact. energy: -1.547 local terms energy: -134.079126 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 29.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -532.826170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573316 (E_RNA) where: Base-Base interactions energy: -346.829 where: short stacking energy: -180.033 Base-Backbone interact. energy: -0.617 local terms energy: -196.127751 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -522.329719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.329719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.766430 (E_RNA) where: Base-Base interactions energy: -353.288 where: short stacking energy: -181.245 Base-Backbone interact. energy: -0.188 local terms energy: -185.291179 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -499.345526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.040567 (E_RNA) where: Base-Base interactions energy: -319.532 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.598 local terms energy: -188.911281 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -481.073667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.073667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.881581 (E_RNA) where: Base-Base interactions energy: -310.019 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.152 local terms energy: -189.710415 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 18.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -475.135504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.135504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975231 (E_RNA) where: Base-Base interactions energy: -315.216 where: short stacking energy: -172.747 Base-Backbone interact. energy: -1.192 local terms energy: -174.567533 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 15.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -423.883802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.883802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107156 (E_RNA) where: Base-Base interactions energy: -294.691 where: short stacking energy: -142.162 Base-Backbone interact. energy: -1.225 local terms energy: -148.190997 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 20.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -431.916646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.916646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137315 (E_RNA) where: Base-Base interactions energy: -288.207 where: short stacking energy: -136.838 Base-Backbone interact. energy: 0.033 local terms energy: -161.962965 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 18.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -336.826770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.826770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.741890 (E_RNA) where: Base-Base interactions energy: -214.850 where: short stacking energy: -108.508 Base-Backbone interact. energy: 0.230 local terms energy: -145.121701 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 22.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -377.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.132487 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -101.202 Base-Backbone interact. energy: 0.350 local terms energy: -153.847902 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 18.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -314.911381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.893379 (E_RNA) where: Base-Base interactions energy: -213.893 where: short stacking energy: -99.991 Base-Backbone interact. energy: -1.200 local terms energy: -136.799839 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 36.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -536.643271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353896 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -187.739 Base-Backbone interact. energy: -0.027 local terms energy: -192.336967 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 16.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -534.210879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.210879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708303 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -183.607 Base-Backbone interact. energy: -0.006 local terms energy: -196.306102 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -510.491887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881421 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.713 local terms energy: -185.711680 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -483.711209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416078 (E_RNA) where: Base-Base interactions energy: -317.557 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.766 local terms energy: -183.093514 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 17.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -469.309445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799847 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.110 local terms energy: -173.286395 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 18.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -414.560596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.560596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.557789 (E_RNA) where: Base-Base interactions energy: -265.046 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.551 local terms energy: -165.960375 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 16.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -428.778923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.778923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.585994 (E_RNA) where: Base-Base interactions energy: -285.197 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.829 local terms energy: -160.559718 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 17.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -376.087915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.087915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.049509 (E_RNA) where: Base-Base interactions energy: -255.323 where: short stacking energy: -124.528 Base-Backbone interact. energy: -1.364 local terms energy: -143.361905 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 23.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -330.877080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.877080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852945 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -102.288 Base-Backbone interact. energy: 0.828 local terms energy: -131.655015 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 26.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -323.754429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.754429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.855011 (E_RNA) where: Base-Base interactions energy: -214.975 where: short stacking energy: -100.660 Base-Backbone interact. energy: 3.276 local terms energy: -135.155814 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 23.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -540.138252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.138252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788720 (E_RNA) where: Base-Base interactions energy: -347.866 where: short stacking energy: -178.358 Base-Backbone interact. energy: -0.018 local terms energy: -209.153246 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 16.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -540.792815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909880 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -188.350 Base-Backbone interact. energy: -0.003 local terms energy: -203.563519 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -502.340899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.852823 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.020 local terms energy: -190.767544 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -479.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255736 (E_RNA) where: Base-Base interactions energy: -319.173 where: short stacking energy: -162.574 Base-Backbone interact. energy: -1.231 local terms energy: -176.975172 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: 18.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -484.265631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.265631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076686 (E_RNA) where: Base-Base interactions energy: -327.770 where: short stacking energy: -175.541 Base-Backbone interact. energy: 0.777 local terms energy: -175.083468 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 17.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -428.185656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.185656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.634687 (E_RNA) where: Base-Base interactions energy: -278.717 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.739 local terms energy: -168.178547 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 19.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -430.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043743 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.761 local terms energy: -142.319631 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 23.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -384.261061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.187304 (E_RNA) where: Base-Base interactions energy: -260.573 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.461 local terms energy: -146.075325 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 21.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -319.802575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.777434 (E_RNA) where: Base-Base interactions energy: -221.392 where: short stacking energy: -98.278 Base-Backbone interact. energy: -0.804 local terms energy: -124.581021 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 26.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -318.007243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.007243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578343 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -124.116 Base-Backbone interact. energy: -1.258 local terms energy: -121.991099 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 26.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -549.812645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966246 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -195.111 Base-Backbone interact. energy: -1.055 local terms energy: -190.328800 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -516.033234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.033234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.786513 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.020 local terms energy: -202.291207 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 13.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -517.371569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216775 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.321 local terms energy: -191.988257 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -483.325372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.325372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.974828 (E_RNA) where: Base-Base interactions energy: -322.379 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.709 local terms energy: -175.886513 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 15.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -464.857047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.857047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.727851 (E_RNA) where: Base-Base interactions energy: -302.653 where: short stacking energy: -158.051 Base-Backbone interact. energy: 0.347 local terms energy: -180.422382 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -445.212344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.212344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.153278 (E_RNA) where: Base-Base interactions energy: -300.182 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.206 local terms energy: -163.765480 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 18.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -419.039887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.039887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.208868 (E_RNA) where: Base-Base interactions energy: -271.237 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.166 local terms energy: -166.805054 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 19.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -391.643483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.643483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.808298 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.199 local terms energy: -162.292107 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 25.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -331.343159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.508300 (E_RNA) where: Base-Base interactions energy: -219.649 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.114 local terms energy: -136.744936 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 25.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -293.657936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.657936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.026517 (E_RNA) where: Base-Base interactions energy: -198.100 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.239 local terms energy: -129.687669 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 34.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -533.090335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.090335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.137363 (E_RNA) where: Base-Base interactions energy: -349.563 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.413 local terms energy: -194.161217 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -525.052825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.052825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.471448 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -192.905 Base-Backbone interact. energy: -0.012 local terms energy: -194.781082 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 16.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -519.646594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.646594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899487 (E_RNA) where: Base-Base interactions energy: -348.356 where: short stacking energy: -179.372 Base-Backbone interact. energy: 1.954 local terms energy: -190.497495 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 17.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -479.796869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.796869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053938 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.109 local terms energy: -174.134761 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 13.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -485.022639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212169 (E_RNA) where: Base-Base interactions energy: -324.662 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.363 local terms energy: -178.187162 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 18.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -438.306152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.306152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.801647 (E_RNA) where: Base-Base interactions energy: -299.839 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.161 local terms energy: -156.801257 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 18.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -420.729819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.729819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.003388 (E_RNA) where: Base-Base interactions energy: -279.296 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.015 local terms energy: -161.692286 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 20.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -399.165662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.165662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.347389 (E_RNA) where: Base-Base interactions energy: -274.545 where: short stacking energy: -125.167 Base-Backbone interact. energy: 2.320 local terms energy: -151.122094 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 24.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -369.585959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.585959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.671228 (E_RNA) where: Base-Base interactions energy: -239.221 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.387 local terms energy: -156.063447 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 26.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -302.738713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.738713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.945452 (E_RNA) where: Base-Base interactions energy: -201.981 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.278 local terms energy: -126.686942 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 26.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -530.658952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.658952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344011 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -185.974 Base-Backbone interact. energy: -0.095 local terms energy: -201.929406 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 14.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -500.122228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.122228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673365 (E_RNA) where: Base-Base interactions energy: -317.913 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.106 local terms energy: -198.653679 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 16.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -508.662448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107611 (E_RNA) where: Base-Base interactions energy: -349.763 where: short stacking energy: -184.870 Base-Backbone interact. energy: -0.849 local terms energy: -179.495415 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 21.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -485.038267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.677212 (E_RNA) where: Base-Base interactions energy: -312.834 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.031 local terms energy: -183.811757 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -468.048172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.048172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392770 (E_RNA) where: Base-Base interactions energy: -315.907 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.227 local terms energy: -170.258910 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -435.213310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.213310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.115784 (E_RNA) where: Base-Base interactions energy: -297.508 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.954 local terms energy: -164.653719 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 27.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -410.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.358700 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -122.996 Base-Backbone interact. energy: -1.476 local terms energy: -161.217198 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 21.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -390.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.391143 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.603 local terms energy: -158.410671 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 27.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -360.041565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.041565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.416564 (E_RNA) where: Base-Base interactions energy: -242.180 where: short stacking energy: -121.397 Base-Backbone interact. energy: 2.742 local terms energy: -145.978832 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 25.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -298.202681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.202681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308787 (E_RNA) where: Base-Base interactions energy: -205.378 where: short stacking energy: -95.281 Base-Backbone interact. energy: -0.159 local terms energy: -121.771925 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 29.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -545.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626666 (E_RNA) where: Base-Base interactions energy: -354.314 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.045 local terms energy: -200.268095 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -519.964528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594153 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -182.696 Base-Backbone interact. energy: -0.019 local terms energy: -195.643427 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 17.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -498.399434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.498869 (E_RNA) where: Base-Base interactions energy: -326.626 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.003 local terms energy: -183.870025 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -456.300462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.300462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686795 (E_RNA) where: Base-Base interactions energy: -310.915 where: short stacking energy: -149.228 Base-Backbone interact. energy: 0.298 local terms energy: -164.069791 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 18.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -464.283233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.283233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730053 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.700 local terms energy: -171.926524 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -451.480327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.480327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.588585 (E_RNA) where: Base-Base interactions energy: -297.239 where: short stacking energy: -146.382 Base-Backbone interact. energy: -1.679 local terms energy: -166.670058 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 14.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -404.922402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.922402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590107 (E_RNA) where: Base-Base interactions energy: -273.467 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.319 local terms energy: -152.803694 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 21.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -395.070623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.070623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.504343 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.492 local terms energy: -161.533872 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 23.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -377.856154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.582079 (E_RNA) where: Base-Base interactions energy: -236.239 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.868 local terms energy: -159.475401 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 18.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -294.926902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.032296 (E_RNA) where: Base-Base interactions energy: -195.524 where: short stacking energy: -107.964 Base-Backbone interact. energy: 2.460 local terms energy: -123.967745 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 22.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -541.910299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576161 (E_RNA) where: Base-Base interactions energy: -360.741 where: short stacking energy: -195.270 Base-Backbone interact. energy: -0.798 local terms energy: -192.036608 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 11.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -519.682932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585029 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -186.111 Base-Backbone interact. energy: -0.444 local terms energy: -191.567149 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: 15.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -477.843863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.843863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689431 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.531 local terms energy: -178.316335 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 19.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -487.638177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939417 (E_RNA) where: Base-Base interactions energy: -327.564 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.161 local terms energy: -170.214481 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -468.448606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.448606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.034281 (E_RNA) where: Base-Base interactions energy: -313.176 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.121 local terms energy: -165.737320 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -450.314134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.314134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.414637 (E_RNA) where: Base-Base interactions energy: -286.750 where: short stacking energy: -144.101 Base-Backbone interact. energy: 0.219 local terms energy: -179.883848 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 16.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -397.298108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.298108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.745058 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.123 local terms energy: -168.097233 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 25.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -377.375513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.375513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.844497 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.672 local terms energy: -148.956193 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 24.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -364.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237999 (E_RNA) where: Base-Base interactions energy: -246.827 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.726 local terms energy: -133.684842 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 16.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -314.273589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.878576 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.113 local terms energy: -136.958263 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 29.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -533.736180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.736180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155947 (E_RNA) where: Base-Base interactions energy: -344.842 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.001 local terms energy: -200.313297 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -524.866269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.866269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.486790 (E_RNA) where: Base-Base interactions energy: -345.587 where: short stacking energy: -179.941 Base-Backbone interact. energy: -0.739 local terms energy: -190.160179 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -468.608825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.608825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093856 (E_RNA) where: Base-Base interactions energy: -304.123 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.026 local terms energy: -179.945056 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 15.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -483.908581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.908581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.362924 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.022 local terms energy: -182.325410 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 16.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -445.448578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.448578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492237 (E_RNA) where: Base-Base interactions energy: -291.643 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.555 local terms energy: -167.294540 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 14.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -469.367648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.367648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.281010 (E_RNA) where: Base-Base interactions energy: -301.030 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.333 local terms energy: -177.917751 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -410.220095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.220095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.211260 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -141.486 Base-Backbone interact. energy: 3.294 local terms energy: -162.556107 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 21.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -401.971758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.971758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.813976 (E_RNA) where: Base-Base interactions energy: -279.079 where: short stacking energy: -143.265 Base-Backbone interact. energy: -1.044 local terms energy: -138.691703 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 16.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -386.414475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531052 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -139.680 Base-Backbone interact. energy: 0.325 local terms energy: -150.495943 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 24.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -284.417408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.417408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.163738 (E_RNA) where: Base-Base interactions energy: -177.777 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.879 local terms energy: -129.507075 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 23.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -542.735935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476926 (E_RNA) where: Base-Base interactions energy: -356.989 where: short stacking energy: -192.879 Base-Backbone interact. energy: -0.499 local terms energy: -196.988911 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -539.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434246 (E_RNA) where: Base-Base interactions energy: -353.711 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.002 local terms energy: -201.721550 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 16.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -500.911375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.911375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769698 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.054 local terms energy: -186.681193 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -462.028079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.028079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882279 (E_RNA) where: Base-Base interactions energy: -294.075 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.650 local terms energy: -185.156908 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 17.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -452.821767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.821767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.010860 (E_RNA) where: Base-Base interactions energy: -310.490 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.351 local terms energy: -158.169761 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -451.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.266746 (E_RNA) where: Base-Base interactions energy: -287.291 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.175 local terms energy: -175.800181 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -397.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849628 (E_RNA) where: Base-Base interactions energy: -250.459 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.962 local terms energy: -171.428592 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -378.623295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.623295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.729760 (E_RNA) where: Base-Base interactions energy: -240.236 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.404 local terms energy: -162.089015 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 24.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -352.371685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.371685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.201521 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.378 local terms energy: -147.966556 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 19.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -310.013363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.013363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908470 (E_RNA) where: Base-Base interactions energy: -202.475 where: short stacking energy: -99.294 Base-Backbone interact. energy: 0.051 local terms energy: -132.484466 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 24.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -543.068653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504107 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -192.845 Base-Backbone interact. energy: -0.926 local terms energy: -192.558197 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -531.879405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508023 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -178.616 Base-Backbone interact. energy: -0.603 local terms energy: -194.380559 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 19.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -490.398548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.398548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266335 (E_RNA) where: Base-Base interactions energy: -330.979 where: short stacking energy: -153.577 Base-Backbone interact. energy: 2.470 local terms energy: -178.468721 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: 15.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -492.222136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.222136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.689494 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.264 local terms energy: -188.520321 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -433.565818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.565818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.399481 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.655 local terms energy: -154.471969 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 20.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -450.697914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.697914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698503 (E_RNA) where: Base-Base interactions energy: -296.693 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.148 local terms energy: -165.858003 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -383.067261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321911 (E_RNA) where: Base-Base interactions energy: -254.411 where: short stacking energy: -124.947 Base-Backbone interact. energy: -1.446 local terms energy: -144.465445 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 17.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -391.116359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.249343 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -129.763 Base-Backbone interact. energy: 0.735 local terms energy: -154.513913 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 19.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -346.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.058660 (E_RNA) where: Base-Base interactions energy: -230.746 where: short stacking energy: -108.723 Base-Backbone interact. energy: 0.478 local terms energy: -141.790118 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 25.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -292.708882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.708882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370454 (E_RNA) where: Base-Base interactions energy: -207.193 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.202 local terms energy: -119.974530 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 34.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -539.367572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663054 (E_RNA) where: Base-Base interactions energy: -361.238 where: short stacking energy: -187.687 Base-Backbone interact. energy: -0.009 local terms energy: -195.416456 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 17.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -535.417786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342771 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -180.693 Base-Backbone interact. energy: -0.001 local terms energy: -200.660433 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -508.422343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.422343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.852895 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -181.547 Base-Backbone interact. energy: -1.139 local terms energy: -184.029526 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -472.325219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.325219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565237 (E_RNA) where: Base-Base interactions energy: -312.182 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.167 local terms energy: -176.778892 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -499.897072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.897072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.082388 (E_RNA) where: Base-Base interactions energy: -309.438 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.783 local terms energy: -201.862246 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 12.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -431.699564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.699564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249168 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.448 local terms energy: -154.027713 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -400.430308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.460824 (E_RNA) where: Base-Base interactions energy: -270.467 where: short stacking energy: -135.503 Base-Backbone interact. energy: 1.323 local terms energy: -154.317192 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 23.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -366.183767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.183767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.208046 (E_RNA) where: Base-Base interactions energy: -231.654 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.322 local terms energy: -164.231659 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 30.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -345.937836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.937836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358152 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.573 local terms energy: -130.200510 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 29.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -289.366076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.366076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.134517 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -91.655 Base-Backbone interact. energy: 2.664 local terms energy: -115.496143 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 27.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -545.946129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540233 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.432 local terms energy: -193.527351 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 21.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -533.927100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.927100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.261548 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -187.937 Base-Backbone interact. energy: -0.797 local terms energy: -193.074483 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 14.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -497.701015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832629 (E_RNA) where: Base-Base interactions energy: -325.513 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.481 local terms energy: -187.839036 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 16.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -509.756238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.756238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.220655 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.081 local terms energy: -187.827927 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -447.841832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.841832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641609 (E_RNA) where: Base-Base interactions energy: -289.602 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.268 local terms energy: -171.016591 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -407.744953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.744953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.627964 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -142.292 Base-Backbone interact. energy: -1.064 local terms energy: -144.633021 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 18.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -403.273768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.273768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.754877 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.432 local terms energy: -151.732042 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 20.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -389.162808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.162808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.363114 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -140.125 Base-Backbone interact. energy: -1.422 local terms energy: -151.622822 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 24.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -317.232962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.232962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.424909 (E_RNA) where: Base-Base interactions energy: -190.461 where: short stacking energy: -95.533 Base-Backbone interact. energy: -1.039 local terms energy: -144.924206 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 19.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -266.125030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.125030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.969141 (E_RNA) where: Base-Base interactions energy: -178.375 where: short stacking energy: -78.072 Base-Backbone interact. energy: 0.269 local terms energy: -116.862855 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 28.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -535.672294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822179 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.005 local terms energy: -193.802251 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 14.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -542.270708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657244 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -196.726 Base-Backbone interact. energy: -0.035 local terms energy: -206.520168 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 20.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -521.424854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.219238 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.729 local terms energy: -196.922311 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -478.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263991 (E_RNA) where: Base-Base interactions energy: -305.509 where: short stacking energy: -167.886 Base-Backbone interact. energy: -1.196 local terms energy: -188.559496 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 16.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -465.436658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.436658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.396120 (E_RNA) where: Base-Base interactions energy: -309.499 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.291 local terms energy: -170.711514 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -417.628495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.628495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.215777 (E_RNA) where: Base-Base interactions energy: -291.454 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.250 local terms energy: -149.511708 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 23.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -413.650359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.650359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.148346 (E_RNA) where: Base-Base interactions energy: -285.696 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.067 local terms energy: -148.386022 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 20.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -395.839462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.839462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.979266 (E_RNA) where: Base-Base interactions energy: -263.335 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.420 local terms energy: -160.223773 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 28.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -361.346566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.346566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.248773 (E_RNA) where: Base-Base interactions energy: -227.890 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.602 local terms energy: -152.756969 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 19.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -279.272679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.272679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.847519 (E_RNA) where: Base-Base interactions energy: -165.370 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.145 local terms energy: -138.332820 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 24.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -543.900770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.900770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.011902 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.617 local terms energy: -216.779151 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -540.480463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936480 (E_RNA) where: Base-Base interactions energy: -358.473 where: short stacking energy: -191.703 Base-Backbone interact. energy: -0.161 local terms energy: -192.302239 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -524.352078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.118986 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -186.992 Base-Backbone interact. energy: -0.078 local terms energy: -190.291078 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 15.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -466.780535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.780535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.041202 (E_RNA) where: Base-Base interactions energy: -326.201 where: short stacking energy: -161.456 Base-Backbone interact. energy: 1.094 local terms energy: -158.344052 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 16.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -464.392221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.392221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.093418 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.021 local terms energy: -169.425754 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -429.065327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.065327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353988 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.537 local terms energy: -165.280068 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 23.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -396.224883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.224883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.272766 (E_RNA) where: Base-Base interactions energy: -269.508 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.031 local terms energy: -153.733891 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 27.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -378.503157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.647870 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.148 local terms energy: -155.219521 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 14.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -356.051571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.051571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.751091 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -123.842 Base-Backbone interact. energy: 0.971 local terms energy: -140.219340 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 28.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -276.956085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.956085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.993583 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.833 local terms energy: -106.047709 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 25.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -543.698141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755797 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -186.179 Base-Backbone interact. energy: 0.080 local terms energy: -204.262308 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -540.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.604962 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -182.740 Base-Backbone interact. energy: -0.111 local terms energy: -192.094807 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -502.914367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.897359 (E_RNA) where: Base-Base interactions energy: -325.481 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.027 local terms energy: -194.389657 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 16.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -472.816321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.751312 (E_RNA) where: Base-Base interactions energy: -324.707 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.009 local terms energy: -165.035650 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 16.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -446.359905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.359905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599134 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.680 local terms energy: -166.924850 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 21.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -419.688213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.688213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.667060 (E_RNA) where: Base-Base interactions energy: -286.384 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.614 local terms energy: -153.669495 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 20.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -387.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.063257 (E_RNA) where: Base-Base interactions energy: -262.128 where: short stacking energy: -135.338 Base-Backbone interact. energy: 1.818 local terms energy: -147.753756 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 20.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -389.263125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.857683 (E_RNA) where: Base-Base interactions energy: -262.407 where: short stacking energy: -135.794 Base-Backbone interact. energy: -1.175 local terms energy: -150.275000 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 24.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -355.708688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.708688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752567 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -111.380 Base-Backbone interact. energy: -3.065 local terms energy: -143.111044 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 25.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -321.745851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.745851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.451444 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -100.618 Base-Backbone interact. energy: 0.334 local terms energy: -136.790150 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 26.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -548.267759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.267759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.003319 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -188.596 Base-Backbone interact. energy: -0.374 local terms energy: -193.038989 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -531.094798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402560 (E_RNA) where: Base-Base interactions energy: -351.846 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.004 local terms energy: -191.552495 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 12.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -511.520962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374576 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -186.090 Base-Backbone interact. energy: -0.139 local terms energy: -188.371584 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -463.742512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.733630 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.568 local terms energy: -161.996270 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 18.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -444.098453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.098453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.459990 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -148.905 Base-Backbone interact. energy: -1.160 local terms energy: -170.243434 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -415.090113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.090113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.767211 (E_RNA) where: Base-Base interactions energy: -278.191 where: short stacking energy: -138.140 Base-Backbone interact. energy: 0.353 local terms energy: -156.929623 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -418.613407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.470704 (E_RNA) where: Base-Base interactions energy: -279.130 where: short stacking energy: -140.015 Base-Backbone interact. energy: -1.392 local terms energy: -159.949178 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 21.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -391.183516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.603184 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.728 local terms energy: -166.705703 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 28.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -338.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880776 (E_RNA) where: Base-Base interactions energy: -222.434 where: short stacking energy: -120.951 Base-Backbone interact. energy: 3.543 local terms energy: -143.989833 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 24.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -303.822255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.822255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.082540 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.680 local terms energy: -124.068330 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 23.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -545.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340154 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -196.965 Base-Backbone interact. energy: -0.965 local terms energy: -194.316370 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -527.235949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.235949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317791 (E_RNA) where: Base-Base interactions energy: -344.555 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.563 local terms energy: -191.199229 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -461.331428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.331428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.405198 (E_RNA) where: Base-Base interactions energy: -312.834 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.032 local terms energy: -168.539167 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 20.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -514.713473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350968 (E_RNA) where: Base-Base interactions energy: -337.016 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.586 local terms energy: -184.749007 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -450.436118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.436118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.055701 (E_RNA) where: Base-Base interactions energy: -291.490 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.369 local terms energy: -174.197188 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -417.990915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.990915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.224922 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.859 local terms energy: -162.379537 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 14.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -448.362090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.954124 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.923 local terms energy: -176.037515 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 20.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -381.274036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.274036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422744 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.404 local terms energy: -160.229134 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 23.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -336.411053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.411053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.675966 (E_RNA) where: Base-Base interactions energy: -246.402 where: short stacking energy: -128.517 Base-Backbone interact. energy: -1.242 local terms energy: -122.031808 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 33.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -321.540219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.540219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.709842 (E_RNA) where: Base-Base interactions energy: -216.378 where: short stacking energy: -99.195 Base-Backbone interact. energy: -1.253 local terms energy: -132.078455 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 28.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -536.266024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.266024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.654147 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -197.894 Base-Backbone interact. energy: 0.116 local terms energy: -196.471369 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 13.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -538.226194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267494 (E_RNA) where: Base-Base interactions energy: -356.624 where: short stacking energy: -181.902 Base-Backbone interact. energy: -0.150 local terms energy: -189.493880 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -483.810702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.810702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.940778 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.197 local terms energy: -178.697541 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 19.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -510.073077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.334979 (E_RNA) where: Base-Base interactions energy: -330.549 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.526 local terms energy: -191.260305 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -471.646943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.646943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140623 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -158.186 Base-Backbone interact. energy: -1.391 local terms energy: -164.289862 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -467.286243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211414 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.041 local terms energy: -174.115497 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -376.946128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.965093 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.489 local terms energy: -141.875027 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 20.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -354.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365227 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -121.358 Base-Backbone interact. energy: 0.520 local terms energy: -144.452568 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 27.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -352.744865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.744865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.836911 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -104.744 Base-Backbone interact. energy: 2.314 local terms energy: -142.467163 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 19.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -313.398348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.398348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.836261 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -106.504 Base-Backbone interact. energy: 2.878 local terms energy: -144.141078 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 33.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -565.525429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647417 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.887 local terms energy: -206.157259 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -537.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343992 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -187.590 Base-Backbone interact. energy: -0.902 local terms energy: -191.692406 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -514.245163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.245163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743406 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.002 local terms energy: -179.268302 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 14.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -459.507714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.867711 (E_RNA) where: Base-Base interactions energy: -312.932 where: short stacking energy: -158.998 Base-Backbone interact. energy: -1.934 local terms energy: -169.001662 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 24.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -458.489860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.489860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.102159 (E_RNA) where: Base-Base interactions energy: -293.344 where: short stacking energy: -131.735 Base-Backbone interact. energy: 0.459 local terms energy: -177.216356 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -471.479574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.479574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.052322 (E_RNA) where: Base-Base interactions energy: -302.977 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.007 local terms energy: -185.069022 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 16.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -390.574577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.574577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.581659 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.356 local terms energy: -162.611505 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 24.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -353.887673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.114654 (E_RNA) where: Base-Base interactions energy: -237.696 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.798 local terms energy: -142.695496 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 27.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -326.266736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.382084 (E_RNA) where: Base-Base interactions energy: -218.649 where: short stacking energy: -102.489 Base-Backbone interact. energy: -0.356 local terms energy: -137.376933 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 30.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -330.437679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.437679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.800282 (E_RNA) where: Base-Base interactions energy: -204.082 where: short stacking energy: -101.645 Base-Backbone interact. energy: 0.020 local terms energy: -153.738699 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 27.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -547.017483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414692 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.665 local terms energy: -193.775834 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 11.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -534.731850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892558 (E_RNA) where: Base-Base interactions energy: -360.665 where: short stacking energy: -178.578 Base-Backbone interact. energy: -0.026 local terms energy: -190.200762 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 16.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -503.168488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.168488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683055 (E_RNA) where: Base-Base interactions energy: -326.920 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.172 local terms energy: -186.590228 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -460.969812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.863504 (E_RNA) where: Base-Base interactions energy: -318.005 where: short stacking energy: -153.248 Base-Backbone interact. energy: -1.635 local terms energy: -161.223844 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 19.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -461.440545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.440545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.826418 (E_RNA) where: Base-Base interactions energy: -305.546 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.514 local terms energy: -173.766547 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 18.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -479.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.243086 (E_RNA) where: Base-Base interactions energy: -320.687 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.039 local terms energy: -175.517382 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -446.618216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.618216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.186365 (E_RNA) where: Base-Base interactions energy: -304.893 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.156 local terms energy: -156.137549 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 14.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -350.752498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.752498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464929 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -108.834 Base-Backbone interact. energy: -1.037 local terms energy: -147.133469 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 28.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -374.309505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.309505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.140475 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -126.617 Base-Backbone interact. energy: -1.572 local terms energy: -146.688962 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 28.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -316.930610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.930610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.210792 (E_RNA) where: Base-Base interactions energy: -203.692 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.203 local terms energy: -141.316431 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 28.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -543.371710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734779 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -178.747 Base-Backbone interact. energy: -0.116 local terms energy: -208.922470 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 19.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -527.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516596 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -184.480 Base-Backbone interact. energy: -0.003 local terms energy: -189.037746 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -519.504879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508060 (E_RNA) where: Base-Base interactions energy: -345.435 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.247 local terms energy: -189.825213 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 16.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -463.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.110683 (E_RNA) where: Base-Base interactions energy: -304.334 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.684 local terms energy: -173.092862 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 14.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -469.075380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924725 (E_RNA) where: Base-Base interactions energy: -307.657 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.251 local terms energy: -175.016427 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -475.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021027 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.809 local terms energy: -183.067332 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -378.928472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.079713 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.469 local terms energy: -136.744293 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 19.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -396.567538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.567538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.249612 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -121.992 Base-Backbone interact. energy: 0.006 local terms energy: -150.291277 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 16.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -340.754743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.754743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115694 (E_RNA) where: Base-Base interactions energy: -224.906 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.229 local terms energy: -141.980868 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 26.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -335.252647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.252647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.118096 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.217 local terms energy: -133.056599 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 29.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -533.276285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.276285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805744 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.619 local terms energy: -194.306107 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -532.260216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950692 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.055 local terms energy: -194.840863 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -523.688437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.815923 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.258 local terms energy: -197.415731 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -485.178919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.178919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.576576 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.221 local terms energy: -186.088927 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 13.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -437.776859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.776859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.586546 (E_RNA) where: Base-Base interactions energy: -277.518 where: short stacking energy: -136.487 Base-Backbone interact. energy: 0.234 local terms energy: -175.303000 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 14.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -455.124901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.741752 (E_RNA) where: Base-Base interactions energy: -303.406 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.225 local terms energy: -169.111268 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 17.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -417.481683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.481683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.494321 (E_RNA) where: Base-Base interactions energy: -285.340 where: short stacking energy: -139.337 Base-Backbone interact. energy: 1.184 local terms energy: -150.694357 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 16.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -340.880172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.880172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.813428 (E_RNA) where: Base-Base interactions energy: -221.157 where: short stacking energy: -102.804 Base-Backbone interact. energy: 2.203 local terms energy: -161.859750 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 39.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -374.731436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.731436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.295720 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.488 local terms energy: -135.288919 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -303.718355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.718355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.119594 (E_RNA) where: Base-Base interactions energy: -204.845 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.441 local terms energy: -128.833905 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 30.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -550.007247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927474 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -189.942 Base-Backbone interact. energy: 1.236 local terms energy: -202.285777 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -527.246589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528554 (E_RNA) where: Base-Base interactions energy: -343.523 where: short stacking energy: -182.778 Base-Backbone interact. energy: -0.004 local terms energy: -201.032583 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: 17.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -522.565527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180633 (E_RNA) where: Base-Base interactions energy: -336.325 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.003 local terms energy: -195.852726 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -480.064984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.064984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.974706 (E_RNA) where: Base-Base interactions energy: -323.556 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.056 local terms energy: -174.362298 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 17.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -472.147860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.147860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176401 (E_RNA) where: Base-Base interactions energy: -311.051 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.106 local terms energy: -177.019272 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 16.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -408.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.157504 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.125 local terms energy: -176.685187 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 19.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -413.335206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.335206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017975 (E_RNA) where: Base-Base interactions energy: -289.825 where: short stacking energy: -137.573 Base-Backbone interact. energy: -1.196 local terms energy: -141.397659 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 18.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -331.713713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020198 (E_RNA) where: Base-Base interactions energy: -215.733 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.712 local terms energy: -138.575586 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 23.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -388.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.084821 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.607 local terms energy: -154.911892 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 16.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -339.933092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.933092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.984871 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.055 local terms energy: -135.155403 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 18.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -553.881289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583182 (E_RNA) where: Base-Base interactions energy: -365.956 where: short stacking energy: -185.949 Base-Backbone interact. energy: -0.327 local terms energy: -195.426710 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -525.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015039 (E_RNA) where: Base-Base interactions energy: -339.920 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.007 local terms energy: -197.088141 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -537.363818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633953 (E_RNA) where: Base-Base interactions energy: -349.332 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.007 local terms energy: -205.294256 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -482.016027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.016027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.393324 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.075 local terms energy: -170.139689 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -482.416430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.951929 (E_RNA) where: Base-Base interactions energy: -314.789 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.446 local terms energy: -180.717718 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -421.361967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.361967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.715233 (E_RNA) where: Base-Base interactions energy: -292.237 where: short stacking energy: -150.439 Base-Backbone interact. energy: 2.389 local terms energy: -152.620572 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 19.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -378.950051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.175109 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.724 local terms energy: -165.437074 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 27.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -394.526420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519267 (E_RNA) where: Base-Base interactions energy: -255.884 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.772 local terms energy: -157.863223 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 19.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -360.184279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.184279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.728274 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.988 local terms energy: -148.720587 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 21.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -349.893558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.893558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.304463 (E_RNA) where: Base-Base interactions energy: -233.324 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.419 local terms energy: -141.562178 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 25.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -554.843149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568748 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -192.235 Base-Backbone interact. energy: -0.067 local terms energy: -193.612360 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -63.429 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -536.964640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816155 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.100 local terms energy: -198.887349 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -506.018675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.018675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.828851 (E_RNA) where: Base-Base interactions energy: -333.751 where: short stacking energy: -180.348 Base-Backbone interact. energy: -0.069 local terms energy: -187.008923 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 14.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -466.716766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.716766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833137 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.079 local terms energy: -184.626742 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 17.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -482.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249839 (E_RNA) where: Base-Base interactions energy: -311.414 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.149 local terms energy: -183.687140 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 12.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -424.945987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.945987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.562199 (E_RNA) where: Base-Base interactions energy: -292.513 where: short stacking energy: -140.790 Base-Backbone interact. energy: 0.442 local terms energy: -153.490652 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 20.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -421.948125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.225817 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.791 local terms energy: -154.820722 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 16.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -393.314334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.314334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.599699 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.259 local terms energy: -160.757195 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 18.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -343.255496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.380305 (E_RNA) where: Base-Base interactions energy: -216.431 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.063 local terms energy: -150.886824 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 25.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -356.685702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.484778 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -126.936 Base-Backbone interact. energy: 2.240 local terms energy: -136.460516 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 27.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -553.930129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069247 (E_RNA) where: Base-Base interactions energy: -359.426 where: short stacking energy: -188.973 Base-Backbone interact. energy: -0.009 local terms energy: -201.634263 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -543.706283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094581 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.392 local terms energy: -206.437522 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -511.281657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.205820 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.006 local terms energy: -186.106220 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 12.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -479.315944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.315944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736969 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.396 local terms energy: -177.497451 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -474.863525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.863525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247089 (E_RNA) where: Base-Base interactions energy: -327.197 where: short stacking energy: -161.343 Base-Backbone interact. energy: -1.261 local terms energy: -163.789335 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 17.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -430.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.834201 (E_RNA) where: Base-Base interactions energy: -287.210 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.033 local terms energy: -161.590254 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -401.208197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.208197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.411115 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.277 local terms energy: -159.279273 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 20.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -388.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.000010 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -136.692 Base-Backbone interact. energy: 0.249 local terms energy: -142.098299 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 16.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -348.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.287338 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.508 local terms energy: -121.481970 where: bonds (distance) C4'-P energy: -7.476 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 20.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -323.149263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.149263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.438031 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -101.470 Base-Backbone interact. energy: -1.970 local terms energy: -135.016025 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 21.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -542.758157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516829 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -189.634 Base-Backbone interact. energy: -0.047 local terms energy: -194.324016 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -541.647739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.647739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576783 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -183.114 Base-Backbone interact. energy: 0.123 local terms energy: -203.008022 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -482.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725230 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.050 local terms energy: -180.195980 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -505.163860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779976 (E_RNA) where: Base-Base interactions energy: -338.891 where: short stacking energy: -193.416 Base-Backbone interact. energy: -0.004 local terms energy: -184.885257 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 18.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -478.195536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.195536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.092882 (E_RNA) where: Base-Base interactions energy: -314.964 where: short stacking energy: -164.074 Base-Backbone interact. energy: 0.949 local terms energy: -179.078690 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 14.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -409.606697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.606697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.693763 (E_RNA) where: Base-Base interactions energy: -278.470 where: short stacking energy: -146.170 Base-Backbone interact. energy: 1.960 local terms energy: -157.193466 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 24.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -394.154948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.563156 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -129.342 Base-Backbone interact. energy: -1.023 local terms energy: -148.639135 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 17.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -394.859127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.859127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.295497 (E_RNA) where: Base-Base interactions energy: -257.704 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.098 local terms energy: -155.493205 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 18.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -323.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364621 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -94.981 Base-Backbone interact. energy: -1.014 local terms energy: -149.869082 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 36.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -307.157234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.157234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.085263 (E_RNA) where: Base-Base interactions energy: -205.909 where: short stacking energy: -106.193 Base-Backbone interact. energy: 0.318 local terms energy: -127.494112 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 25.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -550.183005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933191 (E_RNA) where: Base-Base interactions energy: -353.477 where: short stacking energy: -195.534 Base-Backbone interact. energy: -0.139 local terms energy: -204.317233 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -515.419769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.819092 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.033 local terms energy: -188.279933 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -484.258768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.962890 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.054 local terms energy: -179.618496 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 11.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -484.992923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.992923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.581776 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.002 local terms energy: -193.438864 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 23.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -442.030441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.740026 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.209 local terms energy: -166.745425 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 16.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -419.473931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.473931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.711705 (E_RNA) where: Base-Base interactions energy: -274.898 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.860 local terms energy: -159.953897 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -394.077910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.077910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603474 (E_RNA) where: Base-Base interactions energy: -251.495 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.939 local terms energy: -161.169449 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 19.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -378.087984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.087984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.036650 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.098 local terms energy: -153.587530 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 25.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -319.299037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.864095 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.301 local terms energy: -140.573079 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 25.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -306.403723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.403723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.202808 (E_RNA) where: Base-Base interactions energy: -194.421 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.176 local terms energy: -135.605680 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 23.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -521.005386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865034 (E_RNA) where: Base-Base interactions energy: -331.387 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.308 local terms energy: -201.169283 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -536.263573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204542 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.675 local terms energy: -204.214949 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -497.342513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894813 (E_RNA) where: Base-Base interactions energy: -317.393 where: short stacking energy: -176.266 Base-Backbone interact. energy: -1.259 local terms energy: -191.242331 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 12.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -456.638491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.638491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938125 (E_RNA) where: Base-Base interactions energy: -298.665 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.384 local terms energy: -169.888600 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -431.021308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.021308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.256170 (E_RNA) where: Base-Base interactions energy: -287.842 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.302 local terms energy: -161.112583 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 18.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -449.174017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198578 (E_RNA) where: Base-Base interactions energy: -287.115 where: short stacking energy: -139.663 Base-Backbone interact. energy: -1.317 local terms energy: -173.766598 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 13.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -385.919942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.602425 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -111.597 Base-Backbone interact. energy: -2.055 local terms energy: -175.503335 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 23.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -367.399866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.399866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.028156 (E_RNA) where: Base-Base interactions energy: -249.588 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.729 local terms energy: -140.710668 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 23.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -330.066183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.066183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.855616 (E_RNA) where: Base-Base interactions energy: -230.358 where: short stacking energy: -110.961 Base-Backbone interact. energy: 0.877 local terms energy: -133.374538 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 32.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -314.882195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.882195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127199 (E_RNA) where: Base-Base interactions energy: -211.903 where: short stacking energy: -105.358 Base-Backbone interact. energy: 0.645 local terms energy: -135.666588 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 30.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -552.088991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155864 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -182.007 Base-Backbone interact. energy: -0.362 local terms energy: -196.018134 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -529.381094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179027 (E_RNA) where: Base-Base interactions energy: -349.425 where: short stacking energy: -182.328 Base-Backbone interact. energy: 0.872 local terms energy: -189.626012 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -532.978544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083824 (E_RNA) where: Base-Base interactions energy: -353.105 where: short stacking energy: -177.276 Base-Backbone interact. energy: -0.406 local terms energy: -194.572442 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -465.060051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.060051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.572060 (E_RNA) where: Base-Base interactions energy: -307.357 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.146 local terms energy: -169.069341 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -439.796692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.796692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.845535 (E_RNA) where: Base-Base interactions energy: -286.391 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.037 local terms energy: -170.417834 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 17.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -466.831357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.831357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.554703 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -153.439 Base-Backbone interact. energy: 0.057 local terms energy: -171.715663 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 14.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -397.000230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.024512 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.194 local terms energy: -153.462880 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 23.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -390.869704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.275454 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.229 local terms energy: -158.446255 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 29.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -339.670364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.670364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.812693 (E_RNA) where: Base-Base interactions energy: -234.793 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.246 local terms energy: -127.773182 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 23.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -297.974903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.974903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.730000 (E_RNA) where: Base-Base interactions energy: -194.136 where: short stacking energy: -94.824 Base-Backbone interact. energy: -1.095 local terms energy: -129.499778 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 26.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -540.622503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934469 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.476 local terms energy: -201.913966 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -533.545239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.014385 (E_RNA) where: Base-Base interactions energy: -356.626 where: short stacking energy: -186.770 Base-Backbone interact. energy: -0.919 local terms energy: -185.469353 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -486.002884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.002884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.868441 (E_RNA) where: Base-Base interactions energy: -322.246 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.129 local terms energy: -177.493718 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -515.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820316 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -176.618 Base-Backbone interact. energy: -0.038 local terms energy: -192.197749 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 13.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -463.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931058 (E_RNA) where: Base-Base interactions energy: -308.602 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.529 local terms energy: -173.799464 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 19.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -412.025703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.025703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.920447 (E_RNA) where: Base-Base interactions energy: -268.828 where: short stacking energy: -127.602 Base-Backbone interact. energy: 4.331 local terms energy: -166.424032 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 18.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -402.381324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.381324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.399815 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.921 local terms energy: -155.354416 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 17.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -386.566814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.183641 (E_RNA) where: Base-Base interactions energy: -246.007 where: short stacking energy: -124.791 Base-Backbone interact. energy: 0.314 local terms energy: -156.490691 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 15.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -343.345421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.345421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607977 (E_RNA) where: Base-Base interactions energy: -231.120 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.630 local terms energy: -135.857635 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 24.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -352.131225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.131225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026336 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.527 local terms energy: -139.761648 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 20.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -547.166634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.166634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627402 (E_RNA) where: Base-Base interactions energy: -354.466 where: short stacking energy: -179.236 Base-Backbone interact. energy: -0.029 local terms energy: -205.372305 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -537.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623933 (E_RNA) where: Base-Base interactions energy: -343.442 where: short stacking energy: -176.334 Base-Backbone interact. energy: -0.590 local terms energy: -203.591633 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -491.375566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.375566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816430 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.043 local terms energy: -185.808950 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -474.883402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.033109 (E_RNA) where: Base-Base interactions energy: -320.740 where: short stacking energy: -163.723 Base-Backbone interact. energy: -2.269 local terms energy: -174.023748 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 22.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -473.571174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.318584 (E_RNA) where: Base-Base interactions energy: -314.157 where: short stacking energy: -164.801 Base-Backbone interact. energy: 4.306 local terms energy: -178.467809 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 14.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -406.563280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.563280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.338992 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -139.289 Base-Backbone interact. energy: 0.357 local terms energy: -156.800422 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 17.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -409.755529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.990746 (E_RNA) where: Base-Base interactions energy: -280.632 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.634 local terms energy: -149.724243 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 21.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -411.631304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.631304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.904242 (E_RNA) where: Base-Base interactions energy: -282.655 where: short stacking energy: -137.773 Base-Backbone interact. energy: 7.810 local terms energy: -154.059076 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 17.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -327.894149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.894149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.062459 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.542 local terms energy: -138.664002 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 26.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -362.068664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.068664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.666182 (E_RNA) where: Base-Base interactions energy: -239.722 where: short stacking energy: -127.174 Base-Backbone interact. energy: 0.172 local terms energy: -146.701839 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 23.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -546.101438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015333 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -187.146 Base-Backbone interact. energy: -0.630 local terms energy: -197.899431 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -533.934828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.934828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207460 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -189.065 Base-Backbone interact. energy: -0.001 local terms energy: -189.729922 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -484.933394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.933394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218152 (E_RNA) where: Base-Base interactions energy: -323.308 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.083 local terms energy: -173.827674 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -485.870639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.870639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437675 (E_RNA) where: Base-Base interactions energy: -325.630 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.940 local terms energy: -177.868267 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 18.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -440.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.735915 (E_RNA) where: Base-Base interactions energy: -292.309 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.331 local terms energy: -169.096742 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 21.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -448.006374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.006374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.078606 (E_RNA) where: Base-Base interactions energy: -289.318 where: short stacking energy: -153.199 Base-Backbone interact. energy: -1.036 local terms energy: -178.724341 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 21.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -391.313585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.996319 (E_RNA) where: Base-Base interactions energy: -265.999 where: short stacking energy: -143.351 Base-Backbone interact. energy: 0.712 local terms energy: -148.709718 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 22.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -368.442779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.442779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.504053 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.543 local terms energy: -143.301821 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 22.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -346.735917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.494377 (E_RNA) where: Base-Base interactions energy: -233.679 where: short stacking energy: -128.447 Base-Backbone interact. energy: 0.199 local terms energy: -141.014241 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 27.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -293.780504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.780504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.899749 (E_RNA) where: Base-Base interactions energy: -200.255 where: short stacking energy: -97.438 Base-Backbone interact. energy: 1.214 local terms energy: -117.858072 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 23.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -541.508459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129939 (E_RNA) where: Base-Base interactions energy: -350.595 where: short stacking energy: -181.378 Base-Backbone interact. energy: -0.005 local terms energy: -203.411915 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -537.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133802 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -177.770 Base-Backbone interact. energy: -0.006 local terms energy: -204.550856 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -518.528946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605352 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -185.137 Base-Backbone interact. energy: -0.310 local terms energy: -188.362650 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 15.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -472.448606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038617 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -155.971 Base-Backbone interact. energy: 1.295 local terms energy: -174.618236 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 19.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -426.614331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.614331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.448735 (E_RNA) where: Base-Base interactions energy: -277.344 where: short stacking energy: -150.261 Base-Backbone interact. energy: -1.745 local terms energy: -168.359252 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 20.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -403.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.042045 (E_RNA) where: Base-Base interactions energy: -274.337 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.153 local terms energy: -151.711814 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 22.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -434.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.503013 (E_RNA) where: Base-Base interactions energy: -285.583 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.006 local terms energy: -171.913944 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 23.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -373.074264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.074264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.004622 (E_RNA) where: Base-Base interactions energy: -233.717 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.169 local terms energy: -158.118679 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 18.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -352.589943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.589943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.341587 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.628 local terms energy: -150.055034 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 29.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -298.293849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.293849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.489256 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -93.885 Base-Backbone interact. energy: 0.328 local terms energy: -127.746215 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 31.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -533.587662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.388392 (E_RNA) where: Base-Base interactions energy: -347.078 where: short stacking energy: -191.824 Base-Backbone interact. energy: -0.081 local terms energy: -194.229077 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -527.424232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969299 (E_RNA) where: Base-Base interactions energy: -341.565 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.822 local terms energy: -198.389201 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -487.924640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197165 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.290 local terms energy: -178.902478 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 17.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -480.501990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.501990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027257 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -166.171 Base-Backbone interact. energy: -1.408 local terms energy: -175.896880 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 19.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -429.208070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.208070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.106753 (E_RNA) where: Base-Base interactions energy: -280.151 where: short stacking energy: -147.265 Base-Backbone interact. energy: 0.074 local terms energy: -169.523954 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 18.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -427.572230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.572230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260164 (E_RNA) where: Base-Base interactions energy: -288.293 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.053 local terms energy: -166.914260 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 27.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -425.167465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.167465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660922 (E_RNA) where: Base-Base interactions energy: -281.495 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.090 local terms energy: -165.075962 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 21.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -374.992871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.992871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036674 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -119.357 Base-Backbone interact. energy: 0.589 local terms energy: -144.598231 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 21.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -375.814646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.814646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884668 (E_RNA) where: Base-Base interactions energy: -244.219 where: short stacking energy: -119.138 Base-Backbone interact. energy: 3.743 local terms energy: -156.651560 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 21.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -335.938201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.777933 (E_RNA) where: Base-Base interactions energy: -231.155 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.978 local terms energy: -133.644301 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 29.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -537.795039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972940 (E_RNA) where: Base-Base interactions energy: -360.653 where: short stacking energy: -180.973 Base-Backbone interact. energy: -0.748 local terms energy: -193.572160 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: 17.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -515.651578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844710 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -187.616 Base-Backbone interact. energy: -0.902 local terms energy: -193.548282 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 14.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -510.034761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.242995 (E_RNA) where: Base-Base interactions energy: -339.360 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.042 local terms energy: -182.841400 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -451.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.830321 (E_RNA) where: Base-Base interactions energy: -296.680 where: short stacking energy: -142.140 Base-Backbone interact. energy: -1.607 local terms energy: -170.543234 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -443.820251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.820251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.859400 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.261 local terms energy: -158.394757 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -457.494964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.494964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237876 (E_RNA) where: Base-Base interactions energy: -308.155 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.357 local terms energy: -166.452193 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 14.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -390.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.689876 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.370 local terms energy: -157.976496 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 23.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -410.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.489859 (E_RNA) where: Base-Base interactions energy: -271.735 where: short stacking energy: -143.290 Base-Backbone interact. energy: 0.204 local terms energy: -157.958912 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 18.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -365.462585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102728 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -115.902 Base-Backbone interact. energy: 0.898 local terms energy: -141.553167 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 21.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -297.065740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.065740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.443377 (E_RNA) where: Base-Base interactions energy: -191.509 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.953 local terms energy: -133.980838 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 29.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -552.330423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.681787 (E_RNA) where: Base-Base interactions energy: -362.377 where: short stacking energy: -179.429 Base-Backbone interact. energy: -0.172 local terms energy: -201.360358 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -511.192179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630491 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -183.471 Base-Backbone interact. energy: 0.056 local terms energy: -192.351200 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -504.605688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.370113 (E_RNA) where: Base-Base interactions energy: -332.896 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.013 local terms energy: -185.448694 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -449.664317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.664317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448152 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.400 local terms energy: -156.816593 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 17.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -487.261577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239332 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -162.691 Base-Backbone interact. energy: 1.355 local terms energy: -176.646405 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 22.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -454.428886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.428886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.194069 (E_RNA) where: Base-Base interactions energy: -290.991 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.492 local terms energy: -177.711735 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 14.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -399.534850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.534850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.074508 (E_RNA) where: Base-Base interactions energy: -274.925 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.259 local terms energy: -152.890174 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 28.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -383.195525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.195525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.583453 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -113.853 Base-Backbone interact. energy: -1.328 local terms energy: -145.073087 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 19.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -393.559356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.559356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.669446 (E_RNA) where: Base-Base interactions energy: -298.506 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.080 local terms energy: -115.082951 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 20.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -359.012009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.012009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880187 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -112.265 Base-Backbone interact. energy: 0.528 local terms energy: -141.835350 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 20.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -551.125397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499671 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -189.107 Base-Backbone interact. energy: -1.237 local terms energy: -200.172741 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -542.951186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390349 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -184.749 Base-Backbone interact. energy: -0.211 local terms energy: -195.550321 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -493.888293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916087 (E_RNA) where: Base-Base interactions energy: -318.599 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.112 local terms energy: -189.204741 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -489.258976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.258976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.329118 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.190 local terms energy: -177.997119 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 23.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -470.467660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.467660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.893317 (E_RNA) where: Base-Base interactions energy: -306.716 where: short stacking energy: -147.330 Base-Backbone interact. energy: -1.249 local terms energy: -175.927970 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 13.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -457.007267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.007267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.453552 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -150.038 Base-Backbone interact. energy: 0.654 local terms energy: -165.757176 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -424.196115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.196115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.026229 (E_RNA) where: Base-Base interactions energy: -280.583 where: short stacking energy: -138.130 Base-Backbone interact. energy: 1.268 local terms energy: -161.711485 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 16.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -425.738549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.738549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.235936 (E_RNA) where: Base-Base interactions energy: -284.351 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.610 local terms energy: -166.803650 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 25.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -346.339232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.339232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.793775 (E_RNA) where: Base-Base interactions energy: -243.821 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.421 local terms energy: -128.551560 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 26.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -332.112425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.112425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.353642 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -123.239 Base-Backbone interact. energy: 0.353 local terms energy: -135.802631 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 26.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -541.425126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815358 (E_RNA) where: Base-Base interactions energy: -355.961 where: short stacking energy: -185.502 Base-Backbone interact. energy: -0.222 local terms energy: -198.980022 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -524.722497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.722497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160174 (E_RNA) where: Base-Base interactions energy: -337.862 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.023 local terms energy: -197.555389 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -493.089594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495071 (E_RNA) where: Base-Base interactions energy: -334.496 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.120 local terms energy: -175.878437 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 17.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -491.229978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.296988 (E_RNA) where: Base-Base interactions energy: -321.751 where: short stacking energy: -158.017 Base-Backbone interact. energy: -1.736 local terms energy: -180.810294 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 13.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -475.504327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.504327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258111 (E_RNA) where: Base-Base interactions energy: -315.045 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.460 local terms energy: -171.753897 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -450.927894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.927894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.589582 (E_RNA) where: Base-Base interactions energy: -293.197 where: short stacking energy: -148.512 Base-Backbone interact. energy: 0.014 local terms energy: -173.406735 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 15.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -413.159492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.159492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.508564 (E_RNA) where: Base-Base interactions energy: -276.044 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.879 local terms energy: -160.585419 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 24.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -402.015470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028074 (E_RNA) where: Base-Base interactions energy: -284.001 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.026 local terms energy: -138.001520 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 20.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -363.490858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305851 (E_RNA) where: Base-Base interactions energy: -238.673 where: short stacking energy: -113.615 Base-Backbone interact. energy: -1.369 local terms energy: -146.263725 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 22.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -349.834392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.843343 (E_RNA) where: Base-Base interactions energy: -225.360 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.874 local terms energy: -148.608440 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 25.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -535.439791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261950 (E_RNA) where: Base-Base interactions energy: -342.115 where: short stacking energy: -180.228 Base-Backbone interact. energy: -0.352 local terms energy: -206.795368 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -520.393877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.393877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.075399 (E_RNA) where: Base-Base interactions energy: -344.017 where: short stacking energy: -179.156 Base-Backbone interact. energy: -1.096 local terms energy: -187.233687 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -502.157436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.074416 (E_RNA) where: Base-Base interactions energy: -339.762 where: short stacking energy: -164.022 Base-Backbone interact. energy: 0.161 local terms energy: -184.472873 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 21.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -491.986934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963629 (E_RNA) where: Base-Base interactions energy: -326.566 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.679 local terms energy: -179.718279 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 14.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -457.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.205112 (E_RNA) where: Base-Base interactions energy: -292.102 where: short stacking energy: -144.728 Base-Backbone interact. energy: 0.105 local terms energy: -181.207535 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 16.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -422.576312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721298 (E_RNA) where: Base-Base interactions energy: -280.363 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.367 local terms energy: -161.991562 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 20.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -390.272943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.272943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.024416 (E_RNA) where: Base-Base interactions energy: -243.807 where: short stacking energy: -122.748 Base-Backbone interact. energy: -1.003 local terms energy: -163.214752 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 17.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -389.803665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.102648 (E_RNA) where: Base-Base interactions energy: -260.414 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.274 local terms energy: -153.414699 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 24.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -371.616907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.481322 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.026 local terms energy: -149.724851 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 24.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -289.157884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.157884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.314919 (E_RNA) where: Base-Base interactions energy: -166.977 where: short stacking energy: -75.438 Base-Backbone interact. energy: -1.018 local terms energy: -149.319731 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 28.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -536.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.110696 (E_RNA) where: Base-Base interactions energy: -346.602 where: short stacking energy: -178.263 Base-Backbone interact. energy: 3.717 local terms energy: -203.224953 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -528.431019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.431019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487181 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.772 local terms energy: -197.312019 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -504.890799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.615987 (E_RNA) where: Base-Base interactions energy: -327.483 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.176 local terms energy: -189.957254 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -464.097149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.097149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.156421 (E_RNA) where: Base-Base interactions energy: -294.617 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.521 local terms energy: -188.129577 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 19.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -452.727557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.727557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227794 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.215 local terms energy: -168.950787 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 18.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -419.455341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.455341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221230 (E_RNA) where: Base-Base interactions energy: -283.954 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.452 local terms energy: -159.815194 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 24.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -421.438405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.438405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.040168 (E_RNA) where: Base-Base interactions energy: -285.184 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.371 local terms energy: -158.485464 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 22.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -372.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492452 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -113.223 Base-Backbone interact. energy: -1.532 local terms energy: -137.146904 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 22.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -378.332561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.332561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346618 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.134 local terms energy: -153.038765 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 20.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -318.336060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.336060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.833267 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -104.665 Base-Backbone interact. energy: -1.558 local terms energy: -146.070128 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 26.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -556.609853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398581 (E_RNA) where: Base-Base interactions energy: -356.934 where: short stacking energy: -197.429 Base-Backbone interact. energy: -0.434 local terms energy: -211.030500 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -542.115046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001106 (E_RNA) where: Base-Base interactions energy: -355.240 where: short stacking energy: -180.181 Base-Backbone interact. energy: -0.659 local terms energy: -196.101989 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 9.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -492.414625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.414625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880749 (E_RNA) where: Base-Base interactions energy: -314.817 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.004 local terms energy: -188.059077 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 10.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -480.034774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743122 (E_RNA) where: Base-Base interactions energy: -324.700 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.381 local terms energy: -175.662225 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 20.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -468.548802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.548802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023641 (E_RNA) where: Base-Base interactions energy: -306.942 where: short stacking energy: -159.541 Base-Backbone interact. energy: -1.322 local terms energy: -173.760366 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -417.556188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.556188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.340177 (E_RNA) where: Base-Base interactions energy: -273.908 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.752 local terms energy: -166.680502 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 23.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -408.548226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.548226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.508063 (E_RNA) where: Base-Base interactions energy: -279.274 where: short stacking energy: -141.034 Base-Backbone interact. energy: 4.884 local terms energy: -152.992074 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 17.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -374.678957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.875431 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -133.986 Base-Backbone interact. energy: -2.511 local terms energy: -148.893818 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 29.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -331.592546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.592546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.936124 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -105.743 Base-Backbone interact. energy: -2.077 local terms energy: -123.200261 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 20.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -286.686387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.686387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.796012 (E_RNA) where: Base-Base interactions energy: -182.143 where: short stacking energy: -98.009 Base-Backbone interact. energy: -1.435 local terms energy: -135.218844 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 32.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -548.418890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286120 (E_RNA) where: Base-Base interactions energy: -354.742 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.137 local terms energy: -200.406910 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -518.094311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963089 (E_RNA) where: Base-Base interactions energy: -343.188 where: short stacking energy: -185.520 Base-Backbone interact. energy: -0.597 local terms energy: -188.178254 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -514.988815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348045 (E_RNA) where: Base-Base interactions energy: -347.293 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.732 local terms energy: -186.323023 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 19.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -500.634939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.066564 (E_RNA) where: Base-Base interactions energy: -328.506 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.452 local terms energy: -185.108012 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -454.598497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.598497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.358346 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.109 local terms energy: -167.785292 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -419.414391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.414391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.750923 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -129.298 Base-Backbone interact. energy: -1.706 local terms energy: -150.517153 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 20.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -405.186897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.043364 (E_RNA) where: Base-Base interactions energy: -271.722 where: short stacking energy: -140.730 Base-Backbone interact. energy: -1.117 local terms energy: -153.204722 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 20.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -369.720896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.424989 (E_RNA) where: Base-Base interactions energy: -249.851 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.976 local terms energy: -146.597988 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 27.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -351.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.944984 (E_RNA) where: Base-Base interactions energy: -244.514 where: short stacking energy: -118.202 Base-Backbone interact. energy: 1.144 local terms energy: -138.575258 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 30.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -296.043061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.043061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.365887 (E_RNA) where: Base-Base interactions energy: -185.671 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.840 local terms energy: -135.854303 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 26.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -549.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969356 (E_RNA) where: Base-Base interactions energy: -354.405 where: short stacking energy: -185.627 Base-Backbone interact. energy: -0.551 local terms energy: -202.013473 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -522.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438093 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.404 local terms energy: -185.415299 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -486.917021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.917021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358537 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -165.727 Base-Backbone interact. energy: -1.289 local terms energy: -186.727550 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 23.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -483.948895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.454900 (E_RNA) where: Base-Base interactions energy: -322.626 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.105 local terms energy: -172.954693 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -456.325806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.325806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.365123 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -141.546 Base-Backbone interact. energy: -1.116 local terms energy: -171.365452 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -402.148123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.876969 (E_RNA) where: Base-Base interactions energy: -274.849 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.280 local terms energy: -147.748376 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 20.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -410.555146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.555146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.054780 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.814 local terms energy: -166.170142 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -398.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053482 (E_RNA) where: Base-Base interactions energy: -274.102 where: short stacking energy: -131.492 Base-Backbone interact. energy: -1.537 local terms energy: -150.414425 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 27.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -355.347265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.347265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.126906 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -111.811 Base-Backbone interact. energy: 4.896 local terms energy: -153.563718 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 20.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -304.779504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.779504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.125690 (E_RNA) where: Base-Base interactions energy: -199.660 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.384 local terms energy: -131.082354 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 26.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -555.039914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.039914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176036 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -184.753 Base-Backbone interact. energy: -1.093 local terms energy: -208.762943 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -544.125338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817208 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -189.295 Base-Backbone interact. energy: 0.015 local terms energy: -195.276107 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -498.100871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.621127 (E_RNA) where: Base-Base interactions energy: -326.160 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.323 local terms energy: -184.138672 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -498.248123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.472188 (E_RNA) where: Base-Base interactions energy: -338.774 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.742 local terms energy: -175.531249 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 16.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -439.976773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.976773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.060194 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.456 local terms energy: -170.143288 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 17.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -435.244602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.244602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.385095 (E_RNA) where: Base-Base interactions energy: -266.810 where: short stacking energy: -140.983 Base-Backbone interact. energy: 0.377 local terms energy: -184.952062 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -419.037915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.037915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.626565 (E_RNA) where: Base-Base interactions energy: -276.777 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.301 local terms energy: -160.548014 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 18.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -394.185745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.018486 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.477 local terms energy: -146.707109 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 22.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -362.110641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.110641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374782 (E_RNA) where: Base-Base interactions energy: -252.086 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.958 local terms energy: -137.330452 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 28.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -290.288125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.288125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.328197 (E_RNA) where: Base-Base interactions energy: -206.938 where: short stacking energy: -99.976 Base-Backbone interact. energy: -1.149 local terms energy: -107.241750 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 25.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -560.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886178 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -192.046 Base-Backbone interact. energy: -0.172 local terms energy: -202.862472 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -57.806 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -533.393090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.393090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726149 (E_RNA) where: Base-Base interactions energy: -350.381 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.865 local terms energy: -196.769061 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 14.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -497.824341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.824341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603962 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.707 local terms energy: -192.874695 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -507.431409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125656 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.152 local terms energy: -187.755800 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 18.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -451.907820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.907820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612487 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.067 local terms energy: -158.062420 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 19.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -429.926669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.926669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.218741 (E_RNA) where: Base-Base interactions energy: -278.670 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.023 local terms energy: -171.526696 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 20.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -404.972835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.437673 (E_RNA) where: Base-Base interactions energy: -268.601 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.304 local terms energy: -155.533255 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 19.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -377.904569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.904569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811334 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.704 local terms energy: -157.687359 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 25.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -363.780259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.780259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.645080 (E_RNA) where: Base-Base interactions energy: -254.536 where: short stacking energy: -119.606 Base-Backbone interact. energy: 0.407 local terms energy: -134.361465 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 23.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -312.396371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.396371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.001506 (E_RNA) where: Base-Base interactions energy: -181.199 where: short stacking energy: -91.012 Base-Backbone interact. energy: -2.980 local terms energy: -150.822885 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 22.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -542.923288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.923288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458132 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -196.819 Base-Backbone interact. energy: -0.724 local terms energy: -193.591539 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -537.015830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.949824 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -179.930 Base-Backbone interact. energy: -0.016 local terms energy: -201.501143 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 13.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -514.523999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.194049 (E_RNA) where: Base-Base interactions energy: -343.176 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.433 local terms energy: -191.585816 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 20.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -476.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.954262 (E_RNA) where: Base-Base interactions energy: -321.682 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.072 local terms energy: -170.806047 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -448.872545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.872545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681294 (E_RNA) where: Base-Base interactions energy: -295.310 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.402 local terms energy: -169.969223 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 16.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -402.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.161218 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.713 local terms energy: -146.953032 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 15.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -391.022990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.022990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.959816 (E_RNA) where: Base-Base interactions energy: -262.755 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.112 local terms energy: -146.092081 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 17.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -394.680086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.680086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.057443 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -130.925 Base-Backbone interact. energy: -1.174 local terms energy: -153.150559 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 18.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -344.529069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903419 (E_RNA) where: Base-Base interactions energy: -219.677 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.069 local terms energy: -144.157538 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 19.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -316.925774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.925774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.297504 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -105.646 Base-Backbone interact. energy: 4.540 local terms energy: -123.387119 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 30.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -539.943339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011138 (E_RNA) where: Base-Base interactions energy: -345.677 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.001 local terms energy: -205.332807 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -523.697852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918819 (E_RNA) where: Base-Base interactions energy: -346.289 where: short stacking energy: -168.530 Base-Backbone interact. energy: 0.340 local terms energy: -194.716114 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 16.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -528.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923910 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -177.434 Base-Backbone interact. energy: -1.337 local terms energy: -180.906723 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -478.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.385062 (E_RNA) where: Base-Base interactions energy: -319.175 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -171.209389 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -451.931202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.931202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176000 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -159.613 Base-Backbone interact. energy: -1.063 local terms energy: -154.385546 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -410.283663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.283663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.092741 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.266 local terms energy: -173.125401 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 15.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -417.134812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.134812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.517607 (E_RNA) where: Base-Base interactions energy: -272.752 where: short stacking energy: -148.687 Base-Backbone interact. energy: 0.206 local terms energy: -160.972028 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 16.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -345.898195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314243 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.353 local terms energy: -153.037592 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 22.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -336.495290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.495290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444571 (E_RNA) where: Base-Base interactions energy: -218.916 where: short stacking energy: -124.633 Base-Backbone interact. energy: -0.021 local terms energy: -148.507704 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 30.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -323.948637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.276734 (E_RNA) where: Base-Base interactions energy: -210.067 where: short stacking energy: -106.999 Base-Backbone interact. energy: 6.439 local terms energy: -138.648354 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 18.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -541.147414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673794 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -188.878 Base-Backbone interact. energy: -0.324 local terms energy: -192.692688 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 13.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -536.721263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925072 (E_RNA) where: Base-Base interactions energy: -348.292 where: short stacking energy: -184.440 Base-Backbone interact. energy: -0.002 local terms energy: -201.631248 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -532.594947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.787646 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -188.325 Base-Backbone interact. energy: -0.104 local terms energy: -186.635239 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 12.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -487.645203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.866485 (E_RNA) where: Base-Base interactions energy: -336.811 where: short stacking energy: -163.847 Base-Backbone interact. energy: -1.163 local terms energy: -165.892861 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 16.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -466.065438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.600224 (E_RNA) where: Base-Base interactions energy: -309.664 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.155 local terms energy: -173.781593 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 17.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -435.094575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.094575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251231 (E_RNA) where: Base-Base interactions energy: -295.158 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.124 local terms energy: -153.969108 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -419.143881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.143881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514890 (E_RNA) where: Base-Base interactions energy: -278.638 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.099 local terms energy: -158.778108 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 18.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -368.260765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798127 (E_RNA) where: Base-Base interactions energy: -261.318 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.864 local terms energy: -135.616437 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 29.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -331.162374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.162374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393166 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -106.793 Base-Backbone interact. energy: -1.146 local terms energy: -147.540651 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 23.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -336.699192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.699192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508327 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -104.446 Base-Backbone interact. energy: 0.988 local terms energy: -144.248961 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 31.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -521.327354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.102840 (E_RNA) where: Base-Base interactions energy: -348.905 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.006 local terms energy: -191.661044 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 18.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -517.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.708506 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -172.549 Base-Backbone interact. energy: -1.233 local terms energy: -183.838133 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -499.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.635051 (E_RNA) where: Base-Base interactions energy: -321.634 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.039 local terms energy: -188.433704 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -446.100604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.100604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.419949 (E_RNA) where: Base-Base interactions energy: -292.117 where: short stacking energy: -142.882 Base-Backbone interact. energy: -2.119 local terms energy: -169.183903 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -466.111098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.111098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253171 (E_RNA) where: Base-Base interactions energy: -307.646 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.119 local terms energy: -173.487774 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -408.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.561803 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -129.628 Base-Backbone interact. energy: 1.186 local terms energy: -157.932050 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 22.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -385.409227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.848162 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.705 local terms energy: -158.621350 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 23.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -338.470536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.470536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.361029 (E_RNA) where: Base-Base interactions energy: -240.395 where: short stacking energy: -94.123 Base-Backbone interact. energy: 1.689 local terms energy: -130.654763 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 30.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -321.005559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.005559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.007612 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -120.824 Base-Backbone interact. energy: 5.831 local terms energy: -118.701568 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 24.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -312.881251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893641 (E_RNA) where: Base-Base interactions energy: -211.558 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.756 local terms energy: -130.580360 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 30.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -548.107529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575430 (E_RNA) where: Base-Base interactions energy: -355.798 where: short stacking energy: -177.318 Base-Backbone interact. energy: 1.288 local terms energy: -209.065513 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 15.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -552.084949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.084949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770574 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -197.497 Base-Backbone interact. energy: -0.054 local terms energy: -205.251882 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 17.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -502.496983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384916 (E_RNA) where: Base-Base interactions energy: -334.193 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.315 local terms energy: -180.318528 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -456.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216832 (E_RNA) where: Base-Base interactions energy: -294.319 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.645 local terms energy: -182.253277 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 21.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -445.255583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.255583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635396 (E_RNA) where: Base-Base interactions energy: -296.745 where: short stacking energy: -150.893 Base-Backbone interact. energy: -1.741 local terms energy: -163.149676 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 16.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -414.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.006385 (E_RNA) where: Base-Base interactions energy: -275.240 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.525 local terms energy: -156.242025 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 17.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -384.193997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988582 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.052 local terms energy: -163.437240 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 28.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -347.796585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.796585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.162378 (E_RNA) where: Base-Base interactions energy: -217.236 where: short stacking energy: -112.396 Base-Backbone interact. energy: -0.343 local terms energy: -148.583144 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 18.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -330.979396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.979396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.014046 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -104.658 Base-Backbone interact. energy: 0.589 local terms energy: -123.057451 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 23.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -282.137317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.137317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.246268 (E_RNA) where: Base-Base interactions energy: -184.283 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.087 local terms energy: -125.863991 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 27.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -532.291680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991964 (E_RNA) where: Base-Base interactions energy: -343.339 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.005 local terms energy: -200.648217 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -542.164971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.164971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046408 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.087 local terms energy: -205.852345 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -501.003982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.003982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.474415 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.555 local terms energy: -196.508023 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 19.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -463.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593089 (E_RNA) where: Base-Base interactions energy: -305.642 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.103 local terms energy: -177.899265 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 19.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -406.482464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.482464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.966148 (E_RNA) where: Base-Base interactions energy: -277.331 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.779 local terms energy: -155.856154 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 27.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -409.034102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.034102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.407227 (E_RNA) where: Base-Base interactions energy: -283.304 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.545 local terms energy: -141.558214 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 16.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -375.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.402107 (E_RNA) where: Base-Base interactions energy: -251.469 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.809 local terms energy: -150.124174 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 26.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -365.846818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.846818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.479517 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.436 local terms energy: -140.443549 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 27.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -304.815645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.367880 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -116.178 Base-Backbone interact. energy: 1.694 local terms energy: -116.416313 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 18.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -294.022956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.022956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.155726 (E_RNA) where: Base-Base interactions energy: -198.183 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.962 local terms energy: -123.011294 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 28.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -531.703688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.703688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111875 (E_RNA) where: Base-Base interactions energy: -344.348 where: short stacking energy: -172.119 Base-Backbone interact. energy: 0.905 local terms energy: -203.668543 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 15.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -515.898767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.436952 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.026 local terms energy: -183.109796 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 16.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -486.959520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.959520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368257 (E_RNA) where: Base-Base interactions energy: -324.677 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.220 local terms energy: -181.470770 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 19.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -469.422656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.422656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.336146 (E_RNA) where: Base-Base interactions energy: -311.281 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.231 local terms energy: -169.824373 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 11.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -425.921431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.921431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.198881 (E_RNA) where: Base-Base interactions energy: -275.722 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.108 local terms energy: -171.368842 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 21.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -415.058148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.058148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.326364 (E_RNA) where: Base-Base interactions energy: -276.233 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.994 local terms energy: -159.099663 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 21.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -397.763093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.763093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.129671 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.241 local terms energy: -148.268021 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -373.762173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.762173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.066304 (E_RNA) where: Base-Base interactions energy: -270.243 where: short stacking energy: -130.671 Base-Backbone interact. energy: 0.518 local terms energy: -139.341758 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 35.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -335.726977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.726977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.515544 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -110.597 Base-Backbone interact. energy: 0.000 local terms energy: -132.628257 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 20.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -267.289421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.289421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167959 (E_RNA) where: Base-Base interactions energy: -176.797 where: short stacking energy: -96.939 Base-Backbone interact. energy: -1.130 local terms energy: -126.587075 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 36.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -527.342934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.342934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.091623 (E_RNA) where: Base-Base interactions energy: -350.443 where: short stacking energy: -176.260 Base-Backbone interact. energy: -1.147 local terms energy: -190.501190 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 14.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -535.443046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955389 (E_RNA) where: Base-Base interactions energy: -354.017 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.012 local terms energy: -196.926706 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 15.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -509.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250176 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.046 local terms energy: -187.263331 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -451.636557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.636557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.976144 (E_RNA) where: Base-Base interactions energy: -297.099 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.063 local terms energy: -170.815032 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 16.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -430.568167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.568167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.852736 (E_RNA) where: Base-Base interactions energy: -275.723 where: short stacking energy: -134.999 Base-Backbone interact. energy: -0.214 local terms energy: -170.916328 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -404.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.884061 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.166 local terms energy: -149.695911 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 17.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -382.508247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.508247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.645448 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.851 local terms energy: -145.922408 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 19.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -355.126866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.767750 (E_RNA) where: Base-Base interactions energy: -239.003 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.771 local terms energy: -147.994457 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 32.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -328.499543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.499543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561640 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.030 local terms energy: -127.827435 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 19.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -277.602118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.602118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.931047 (E_RNA) where: Base-Base interactions energy: -207.549 where: short stacking energy: -96.998 Base-Backbone interact. energy: -1.117 local terms energy: -105.517815 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 36.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -528.270439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.938555 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -182.596 Base-Backbone interact. energy: -0.681 local terms energy: -190.896818 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 13.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -526.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.337651 (E_RNA) where: Base-Base interactions energy: -335.843 where: short stacking energy: -172.150 Base-Backbone interact. energy: 1.438 local terms energy: -202.932755 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -499.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904738 (E_RNA) where: Base-Base interactions energy: -335.983 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.074 local terms energy: -180.847842 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 17.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -480.010935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.010935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.322215 (E_RNA) where: Base-Base interactions energy: -310.132 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.215 local terms energy: -180.974967 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -435.368341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.368341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.042610 (E_RNA) where: Base-Base interactions energy: -278.020 where: short stacking energy: -146.778 Base-Backbone interact. energy: -3.136 local terms energy: -170.886264 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 16.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -398.264155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.264155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.266746 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.462 local terms energy: -152.246307 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 22.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -382.997371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.997371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.822285 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.545 local terms energy: -154.498735 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 18.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -371.492287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.209526 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.939 local terms energy: -148.663011 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 20.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -327.067898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.081141 (E_RNA) where: Base-Base interactions energy: -211.133 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.228 local terms energy: -150.720410 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 35.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -298.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.214245 (E_RNA) where: Base-Base interactions energy: -192.644 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.589 local terms energy: -135.981724 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 30.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -525.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599375 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.089 local terms energy: -193.322061 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 17.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -507.565714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.565714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602184 (E_RNA) where: Base-Base interactions energy: -339.015 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.175 local terms energy: -185.411929 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 17.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -499.065532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.065532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743208 (E_RNA) where: Base-Base interactions energy: -331.755 where: short stacking energy: -179.518 Base-Backbone interact. energy: -0.017 local terms energy: -179.971450 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -480.482078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.828299 (E_RNA) where: Base-Base interactions energy: -312.194 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.178 local terms energy: -179.456688 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -433.772261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.772261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.172726 (E_RNA) where: Base-Base interactions energy: -280.729 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.161 local terms energy: -170.282997 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 17.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -410.307957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.307957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.175156 (E_RNA) where: Base-Base interactions energy: -274.728 where: short stacking energy: -136.462 Base-Backbone interact. energy: 1.429 local terms energy: -163.876886 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 26.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -384.947377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.380557 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -126.058 Base-Backbone interact. energy: 2.011 local terms energy: -147.276975 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 16.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -327.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074352 (E_RNA) where: Base-Base interactions energy: -222.663 where: short stacking energy: -108.686 Base-Backbone interact. energy: -1.506 local terms energy: -139.905443 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 36.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -342.875670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.875670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034512 (E_RNA) where: Base-Base interactions energy: -223.571 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.993 local terms energy: -143.471104 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 25.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -301.836695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.836695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122613 (E_RNA) where: Base-Base interactions energy: -183.956 where: short stacking energy: -92.542 Base-Backbone interact. energy: 0.582 local terms energy: -142.748692 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 24.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -537.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473013 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.008 local terms energy: -192.486650 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -521.217708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090381 (E_RNA) where: Base-Base interactions energy: -343.342 where: short stacking energy: -188.158 Base-Backbone interact. energy: -0.056 local terms energy: -194.692160 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 16.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -519.228990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.228990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569149 (E_RNA) where: Base-Base interactions energy: -334.573 where: short stacking energy: -180.921 Base-Backbone interact. energy: -0.426 local terms energy: -196.570552 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -486.525114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.749795 (E_RNA) where: Base-Base interactions energy: -316.463 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.372 local terms energy: -183.915182 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 14.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -432.978234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.978234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.280519 (E_RNA) where: Base-Base interactions energy: -286.480 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.006 local terms energy: -161.795138 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 15.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -433.941080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.941080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.701590 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -125.681 Base-Backbone interact. energy: 0.799 local terms energy: -168.474260 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -419.741686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.913486 (E_RNA) where: Base-Base interactions energy: -272.474 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.325 local terms energy: -168.461775 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 21.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -359.386167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.244805 (E_RNA) where: Base-Base interactions energy: -241.226 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.202 local terms energy: -140.846136 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 22.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -319.174065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.174065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164067 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -107.874 Base-Backbone interact. energy: 0.716 local terms energy: -118.914567 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 31.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -283.081206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.081206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.996131 (E_RNA) where: Base-Base interactions energy: -190.110 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.251 local terms energy: -124.425926 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 29.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -531.807188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.807188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478117 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.776 local terms energy: -201.832473 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -527.577398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.577398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264196 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.492 local terms energy: -196.228811 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 11.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -498.279277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.133696 (E_RNA) where: Base-Base interactions energy: -316.546 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.154 local terms energy: -202.433280 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 20.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -449.434203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.434203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.250184 (E_RNA) where: Base-Base interactions energy: -289.354 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.007 local terms energy: -175.889883 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -476.383475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410888 (E_RNA) where: Base-Base interactions energy: -310.731 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.275 local terms energy: -179.404339 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 14.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -421.757487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.098899 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.320 local terms energy: -181.551575 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 17.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -438.791435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.791435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209709 (E_RNA) where: Base-Base interactions energy: -293.271 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.318 local terms energy: -163.235067 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 17.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -335.805463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.805463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.696284 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -123.235 Base-Backbone interact. energy: 0.576 local terms energy: -145.089593 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 32.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -315.394383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.394383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503867 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -111.350 Base-Backbone interact. energy: -2.014 local terms energy: -138.281474 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 35.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -282.207082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.207082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877092 (E_RNA) where: Base-Base interactions energy: -172.480 where: short stacking energy: -91.692 Base-Backbone interact. energy: -0.985 local terms energy: -145.468734 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 36.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -542.403080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.403080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741417 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.090 local terms energy: -196.421386 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 13.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -539.755133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102836 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.005 local terms energy: -187.745508 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 13.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -502.406973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.292429 (E_RNA) where: Base-Base interactions energy: -339.023 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.025 local terms energy: -181.244459 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -445.982200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.362732 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -149.218 Base-Backbone interact. energy: 1.255 local terms energy: -162.504054 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 12.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -465.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.946897 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -167.849 Base-Backbone interact. energy: 0.869 local terms energy: -178.089708 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -420.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.114898 (E_RNA) where: Base-Base interactions energy: -270.274 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.204 local terms energy: -175.636905 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 25.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -425.203029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.203029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.692748 (E_RNA) where: Base-Base interactions energy: -285.633 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.607 local terms energy: -157.452647 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 18.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -367.271895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.271895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.461408 (E_RNA) where: Base-Base interactions energy: -237.033 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.766 local terms energy: -153.662447 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 24.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -311.268895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.268895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.515806 (E_RNA) where: Base-Base interactions energy: -199.500 where: short stacking energy: -101.556 Base-Backbone interact. energy: -1.539 local terms energy: -140.476331 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 30.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -275.753884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.753884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.029618 (E_RNA) where: Base-Base interactions energy: -195.058 where: short stacking energy: -90.997 Base-Backbone interact. energy: 0.965 local terms energy: -116.937177 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 35.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -539.049326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.049326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393780 (E_RNA) where: Base-Base interactions energy: -358.099 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.332 local terms energy: -197.962377 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 17.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -535.390038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.171944 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -176.755 Base-Backbone interact. energy: -1.273 local terms energy: -192.069425 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -505.710731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.640432 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.005 local terms energy: -193.349414 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -494.792941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362342 (E_RNA) where: Base-Base interactions energy: -326.094 where: short stacking energy: -162.428 Base-Backbone interact. energy: 2.263 local terms energy: -182.531040 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -452.509817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.509817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.049137 (E_RNA) where: Base-Base interactions energy: -299.070 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.135 local terms energy: -170.844514 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -413.978266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.978266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.900620 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.507 local terms energy: -166.472232 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 23.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -419.184491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.184491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.881148 (E_RNA) where: Base-Base interactions energy: -285.080 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.527 local terms energy: -155.274440 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 21.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -386.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.553400 (E_RNA) where: Base-Base interactions energy: -253.060 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.495 local terms energy: -157.997708 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 24.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -287.825096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.825096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.565862 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -88.199 Base-Backbone interact. energy: -1.022 local terms energy: -124.215329 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 31.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -315.455830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.455830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.583548 (E_RNA) where: Base-Base interactions energy: -206.620 where: short stacking energy: -85.613 Base-Backbone interact. energy: -1.448 local terms energy: -132.516285 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 25.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -539.305894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416364 (E_RNA) where: Base-Base interactions energy: -349.091 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.499 local terms energy: -201.826666 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 12.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -534.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529557 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -184.579 Base-Backbone interact. energy: -0.318 local terms energy: -199.815961 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 16.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -506.815293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.815293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050503 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.145 local terms energy: -186.311310 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 16.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -486.159770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.159770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367818 (E_RNA) where: Base-Base interactions energy: -312.632 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.663 local terms energy: -184.105904 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -449.196318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.196318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.904253 (E_RNA) where: Base-Base interactions energy: -301.243 where: short stacking energy: -153.594 Base-Backbone interact. energy: 1.457 local terms energy: -165.117965 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 15.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -431.222119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.222119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.499787 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.036 local terms energy: -164.029223 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 13.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -374.292604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.292604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.506584 (E_RNA) where: Base-Base interactions energy: -264.460 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.264 local terms energy: -130.782950 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 21.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -387.225270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340547 (E_RNA) where: Base-Base interactions energy: -265.593 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.335 local terms energy: -149.412523 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 28.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -356.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.170234 (E_RNA) where: Base-Base interactions energy: -249.004 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.483 local terms energy: -129.683072 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 23.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -231.310422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.310422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.637628 (E_RNA) where: Base-Base interactions energy: -147.927 where: short stacking energy: -87.942 Base-Backbone interact. energy: -1.766 local terms energy: -114.944900 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 33.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -557.241301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187460 (E_RNA) where: Base-Base interactions energy: -361.337 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.736 local terms energy: -207.114138 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -532.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001392 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -181.812 Base-Backbone interact. energy: -0.658 local terms energy: -194.998149 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 14.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -521.681077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588445 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -183.764 Base-Backbone interact. energy: -0.016 local terms energy: -175.452229 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 17.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -486.448037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.448037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.825520 (E_RNA) where: Base-Base interactions energy: -321.606 where: short stacking energy: -164.628 Base-Backbone interact. energy: -1.035 local terms energy: -178.183912 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -444.537209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.537209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.573791 (E_RNA) where: Base-Base interactions energy: -289.229 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.176 local terms energy: -171.168685 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 16.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -464.368037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.368037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.667280 (E_RNA) where: Base-Base interactions energy: -303.068 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.313 local terms energy: -176.285827 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 15.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -374.419539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.419539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.258341 (E_RNA) where: Base-Base interactions energy: -251.380 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.225 local terms energy: -149.653771 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 26.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -381.606393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.606393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753007 (E_RNA) where: Base-Base interactions energy: -255.464 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.135 local terms energy: -147.153558 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 21.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -341.727898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.875598 (E_RNA) where: Base-Base interactions energy: -226.399 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.604 local terms energy: -137.872629 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 23.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -242.321844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.321844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.029371 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -69.025 Base-Backbone interact. energy: 1.762 local terms energy: -121.338517 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 37.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -532.409354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.409354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904734 (E_RNA) where: Base-Base interactions energy: -356.621 where: short stacking energy: -185.763 Base-Backbone interact. energy: -0.410 local terms energy: -194.873528 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 19.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -520.623293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.611350 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -178.345 Base-Backbone interact. energy: -0.172 local terms energy: -190.121764 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 20.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -531.092299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453550 (E_RNA) where: Base-Base interactions energy: -355.261 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.048 local terms energy: -194.144643 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 18.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -478.947537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.947537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402659 (E_RNA) where: Base-Base interactions energy: -313.908 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.394 local terms energy: -179.164948 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -448.439550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.382054 (E_RNA) where: Base-Base interactions energy: -304.491 where: short stacking energy: -156.253 Base-Backbone interact. energy: 0.645 local terms energy: -160.535455 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 15.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -427.506326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.506326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.360742 (E_RNA) where: Base-Base interactions energy: -284.349 where: short stacking energy: -149.378 Base-Backbone interact. energy: -1.378 local terms energy: -159.633749 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 17.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -353.371313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.371313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.203646 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -115.896 Base-Backbone interact. energy: -3.288 local terms energy: -145.062539 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 29.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -389.686962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.686962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.380690 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -128.927 Base-Backbone interact. energy: -1.536 local terms energy: -145.539039 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -388.402407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.402407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.031229 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -131.942 Base-Backbone interact. energy: 1.891 local terms energy: -155.440021 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 21.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -267.713745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.692829 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.606 local terms energy: -110.480880 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 31.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -530.473296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673463 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -188.053 Base-Backbone interact. energy: -0.763 local terms energy: -194.689732 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 19.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -522.894568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.439383 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.239 local terms energy: -201.379196 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 19.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -524.143974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.143974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575581 (E_RNA) where: Base-Base interactions energy: -348.313 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.073 local terms energy: -188.609062 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -463.907336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.907336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328583 (E_RNA) where: Base-Base interactions energy: -307.014 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.022 local terms energy: -176.203896 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 18.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -470.046596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876528 (E_RNA) where: Base-Base interactions energy: -321.403 where: short stacking energy: -165.231 Base-Backbone interact. energy: 0.385 local terms energy: -160.858581 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 11.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -453.842217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.842217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.765969 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.238 local terms energy: -163.247202 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -341.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.308994 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -103.714 Base-Backbone interact. energy: -1.999 local terms energy: -143.216156 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 25.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -398.105989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.105989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.720753 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -133.588 Base-Backbone interact. energy: 0.415 local terms energy: -144.792024 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 14.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -331.255848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.255848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042993 (E_RNA) where: Base-Base interactions energy: -214.935 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.401 local terms energy: -140.707891 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 24.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -242.134367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.134367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.039277 (E_RNA) where: Base-Base interactions energy: -168.305 where: short stacking energy: -85.725 Base-Backbone interact. energy: 0.898 local terms energy: -108.631758 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 33.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -538.730005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.366914 (E_RNA) where: Base-Base interactions energy: -348.395 where: short stacking energy: -184.912 Base-Backbone interact. energy: -0.003 local terms energy: -205.189714 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 14.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -528.496990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.496990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.999384 (E_RNA) where: Base-Base interactions energy: -353.448 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.364 local terms energy: -190.187623 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 15.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -500.488662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460848 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.166 local terms energy: -190.186710 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -494.603569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782334 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.377 local terms energy: -185.207149 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 19.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -430.934456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789574 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.776 local terms energy: -166.744120 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 22.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -426.762741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.940221 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.088 local terms energy: -166.127107 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 16.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -403.829922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.829922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.012851 (E_RNA) where: Base-Base interactions energy: -268.146 where: short stacking energy: -136.419 Base-Backbone interact. energy: -1.611 local terms energy: -152.255308 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 18.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -369.467810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.467810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.097934 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -122.902 Base-Backbone interact. energy: -1.915 local terms energy: -164.426368 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 32.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -348.920928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696713 (E_RNA) where: Base-Base interactions energy: -249.050 where: short stacking energy: -113.268 Base-Backbone interact. energy: 0.174 local terms energy: -124.820458 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 24.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -260.312246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.312246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.138063 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -85.486 Base-Backbone interact. energy: -0.182 local terms energy: -112.343173 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 29.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -520.403853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931210 (E_RNA) where: Base-Base interactions energy: -337.416 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.313 local terms energy: -197.202638 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 14.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -508.153031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.273596 (E_RNA) where: Base-Base interactions energy: -333.656 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.081 local terms energy: -184.536699 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -502.634488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673052 (E_RNA) where: Base-Base interactions energy: -334.674 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.041 local terms energy: -183.958589 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -468.720607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.720607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321092 (E_RNA) where: Base-Base interactions energy: -300.300 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.822 local terms energy: -187.199127 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -455.880784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.880784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.346815 (E_RNA) where: Base-Base interactions energy: -297.688 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.553 local terms energy: -172.106466 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 14.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -427.143643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.480541 (E_RNA) where: Base-Base interactions energy: -282.816 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.783 local terms energy: -161.881657 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 18.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -362.375397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090007 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -129.028 Base-Backbone interact. energy: 0.699 local terms energy: -137.786676 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 23.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -383.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.456813 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -131.635 Base-Backbone interact. energy: -1.179 local terms energy: -140.236980 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 25.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -354.755171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518593 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -125.892 Base-Backbone interact. energy: -0.092 local terms energy: -147.459493 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -249.115876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.115876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.014686 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.009 local terms energy: -136.366157 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 32.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -535.587410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941071 (E_RNA) where: Base-Base interactions energy: -366.612 where: short stacking energy: -188.400 Base-Backbone interact. energy: -0.174 local terms energy: -185.155559 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -508.713287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.713287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.648969 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.003 local terms energy: -181.226284 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -523.255734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.255734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845245 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -178.660 Base-Backbone interact. energy: -0.308 local terms energy: -199.354284 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 15.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -496.293472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.627547 (E_RNA) where: Base-Base interactions energy: -333.770 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.457 local terms energy: -181.400077 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 19.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -444.294455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.294455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629123 (E_RNA) where: Base-Base interactions energy: -286.905 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.148 local terms energy: -175.575763 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 18.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -424.665906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.665906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.672935 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -131.944 Base-Backbone interact. energy: 0.167 local terms energy: -158.703525 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 15.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -390.111616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.111616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.823267 (E_RNA) where: Base-Base interactions energy: -266.969 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.642 local terms energy: -147.212204 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 24.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -370.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.386090 (E_RNA) where: Base-Base interactions energy: -237.329 where: short stacking energy: -122.242 Base-Backbone interact. energy: -1.765 local terms energy: -156.406621 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 24.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -352.627588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.627588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.095245 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -109.958 Base-Backbone interact. energy: 1.005 local terms energy: -160.677319 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 19.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -240.224315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.224315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.807847 (E_RNA) where: Base-Base interactions energy: -141.750 where: short stacking energy: -80.843 Base-Backbone interact. energy: 0.294 local terms energy: -131.351152 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 32.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -547.483161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385720 (E_RNA) where: Base-Base interactions energy: -355.215 where: short stacking energy: -184.802 Base-Backbone interact. energy: -0.381 local terms energy: -203.790446 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -526.263431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876288 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.371 local terms energy: -189.100993 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 16.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -501.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179858 (E_RNA) where: Base-Base interactions energy: -341.381 where: short stacking energy: -164.004 Base-Backbone interact. energy: 1.625 local terms energy: -175.423764 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 13.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -428.716771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.716771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.205570 (E_RNA) where: Base-Base interactions energy: -281.748 where: short stacking energy: -137.378 Base-Backbone interact. energy: -1.580 local terms energy: -169.877469 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 24.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -469.307313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.307313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.927405 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.635 local terms energy: -186.716115 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 22.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -409.839556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.839556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.348205 (E_RNA) where: Base-Base interactions energy: -269.028 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.577 local terms energy: -163.743665 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 23.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -393.795244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.795244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.834972 (E_RNA) where: Base-Base interactions energy: -271.786 where: short stacking energy: -142.305 Base-Backbone interact. energy: 1.908 local terms energy: -141.957064 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 18.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -381.724175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.724175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.075689 (E_RNA) where: Base-Base interactions energy: -232.092 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.231 local terms energy: -162.752942 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -345.194387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.194387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507323 (E_RNA) where: Base-Base interactions energy: -216.912 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.354 local terms energy: -153.241368 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 25.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -223.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.919100 (E_RNA) where: Base-Base interactions energy: -139.328 where: short stacking energy: -71.758 Base-Backbone interact. energy: -3.812 local terms energy: -118.061272 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 37.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -544.124829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318084 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -188.802 Base-Backbone interact. energy: -0.006 local terms energy: -207.274429 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -526.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059960 (E_RNA) where: Base-Base interactions energy: -352.297 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.231 local terms energy: -193.532389 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -490.307480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.691607 (E_RNA) where: Base-Base interactions energy: -325.060 where: short stacking energy: -155.244 Base-Backbone interact. energy: -2.636 local terms energy: -178.996066 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 16.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -449.588993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041239 (E_RNA) where: Base-Base interactions energy: -308.670 where: short stacking energy: -151.649 Base-Backbone interact. energy: 1.325 local terms energy: -166.696748 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 24.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -452.927544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.927544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.990149 (E_RNA) where: Base-Base interactions energy: -287.627 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.009 local terms energy: -182.353978 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 17.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -423.330006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.330006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686103 (E_RNA) where: Base-Base interactions energy: -284.294 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.684 local terms energy: -157.235128 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 18.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -424.279322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.279322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.447819 (E_RNA) where: Base-Base interactions energy: -300.266 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.246 local terms energy: -142.936056 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 19.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -367.115866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.321275 (E_RNA) where: Base-Base interactions energy: -242.802 where: short stacking energy: -121.289 Base-Backbone interact. energy: 0.437 local terms energy: -144.956323 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 20.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -359.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582212 (E_RNA) where: Base-Base interactions energy: -246.992 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.292 local terms energy: -140.297933 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 28.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -191.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.536009 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -73.050 Base-Backbone interact. energy: 0.217 local terms energy: -112.816466 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 39.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -552.562885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595757 (E_RNA) where: Base-Base interactions energy: -363.110 where: short stacking energy: -193.456 Base-Backbone interact. energy: -0.016 local terms energy: -202.469927 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 13.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -512.945509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960498 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.790 local terms energy: -185.310346 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: 18.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -520.308114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.563743 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.293 local terms energy: -184.720627 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 16.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -507.437836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.437836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857222 (E_RNA) where: Base-Base interactions energy: -325.960 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.049 local terms energy: -196.848408 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 15.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -420.914765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.914765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392114 (E_RNA) where: Base-Base interactions energy: -271.505 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.452 local terms energy: -171.435486 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 22.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -420.233859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.233859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.280123 (E_RNA) where: Base-Base interactions energy: -279.943 where: short stacking energy: -148.051 Base-Backbone interact. energy: 0.172 local terms energy: -159.914843 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 19.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -404.270382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.157791 (E_RNA) where: Base-Base interactions energy: -268.584 where: short stacking energy: -141.303 Base-Backbone interact. energy: -1.450 local terms energy: -154.123664 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 19.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -364.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198843 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -121.145 Base-Backbone interact. energy: 1.360 local terms energy: -151.292971 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 23.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -345.851019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.851019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351097 (E_RNA) where: Base-Base interactions energy: -222.195 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.046 local terms energy: -140.560520 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 16.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -223.587671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.522469 (E_RNA) where: Base-Base interactions energy: -144.265 where: short stacking energy: -74.372 Base-Backbone interact. energy: 0.143 local terms energy: -109.400979 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 29.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -517.203901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558185 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.857 local terms energy: -183.872740 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -514.028519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315497 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -182.310 Base-Backbone interact. energy: -0.696 local terms energy: -188.140024 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 17.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -529.245707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.245707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839651 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -183.844 Base-Backbone interact. energy: -0.237 local terms energy: -189.217946 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -505.227504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.227504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374457 (E_RNA) where: Base-Base interactions energy: -335.113 where: short stacking energy: -172.738 Base-Backbone interact. energy: 0.379 local terms energy: -189.640581 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 19.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -427.601396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.601396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.960860 (E_RNA) where: Base-Base interactions energy: -286.729 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.667 local terms energy: -157.564739 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 17.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -412.089710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.089710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.116223 (E_RNA) where: Base-Base interactions energy: -275.702 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.275 local terms energy: -152.138283 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -396.799359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.799359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.167043 (E_RNA) where: Base-Base interactions energy: -272.161 where: short stacking energy: -140.265 Base-Backbone interact. energy: 2.527 local terms energy: -144.533376 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -355.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177777 (E_RNA) where: Base-Base interactions energy: -238.792 where: short stacking energy: -121.641 Base-Backbone interact. energy: 0.112 local terms energy: -141.497931 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 25.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -305.815044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.815044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.837914 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.131 local terms energy: -141.423476 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 20.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -241.997516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.997516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213658 (E_RNA) where: Base-Base interactions energy: -154.715 where: short stacking energy: -84.943 Base-Backbone interact. energy: -0.077 local terms energy: -117.421303 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 30.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -531.618119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.202576 (E_RNA) where: Base-Base interactions energy: -348.227 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.220 local terms energy: -198.755687 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -522.251987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465509 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.122 local terms energy: -190.398715 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 14.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -500.553721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682425 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.011 local terms energy: -185.404444 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 21.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -493.051392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866824 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.696 local terms energy: -172.002928 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 16.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -440.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915361 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.138 local terms energy: -171.873395 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -393.021001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.538564 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.160 local terms energy: -156.608697 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 22.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -377.007696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.007696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.071045 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.135 local terms energy: -144.159108 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 29.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -326.553121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.553121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.381602 (E_RNA) where: Base-Base interactions energy: -205.771 where: short stacking energy: -109.773 Base-Backbone interact. energy: 0.734 local terms energy: -148.344673 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 26.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -368.361500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397411 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.164 local terms energy: -140.243015 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 21.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -284.953686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.953686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.164912 (E_RNA) where: Base-Base interactions energy: -202.908 where: short stacking energy: -98.565 Base-Backbone interact. energy: 4.915 local terms energy: -118.172161 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 31.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -516.579757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.579757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568553 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.291 local terms energy: -187.347652 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -533.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518492 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -177.916 Base-Backbone interact. energy: -0.860 local terms energy: -191.847352 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -520.836086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.836086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373166 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -182.317 Base-Backbone interact. energy: -0.075 local terms energy: -197.902640 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 16.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -480.131593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055943 (E_RNA) where: Base-Base interactions energy: -329.534 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.216 local terms energy: -170.306361 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 19.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -443.048701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.048701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467595 (E_RNA) where: Base-Base interactions energy: -296.988 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.085 local terms energy: -162.394875 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 16.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -397.826743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.826743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.651095 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.826 local terms energy: -153.461332 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 18.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -393.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.122391 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -128.034 Base-Backbone interact. energy: 0.866 local terms energy: -158.270017 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 16.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -356.273460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.268762 (E_RNA) where: Base-Base interactions energy: -233.619 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.518 local terms energy: -143.131798 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 20.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -340.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.519135 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -122.799 Base-Backbone interact. energy: 0.141 local terms energy: -138.298741 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 30.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -267.843798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.843798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.260668 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -94.329 Base-Backbone interact. energy: 2.084 local terms energy: -118.290513 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 34.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -519.198900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.555877 (E_RNA) where: Base-Base interactions energy: -345.862 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.691 local terms energy: -187.753886 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -509.896069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.896069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322782 (E_RNA) where: Base-Base interactions energy: -337.119 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.007 local terms energy: -189.196476 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 16.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -520.945966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.945966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.616664 (E_RNA) where: Base-Base interactions energy: -340.895 where: short stacking energy: -171.368 Base-Backbone interact. energy: -1.214 local terms energy: -188.507206 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -481.993767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264047 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.061 local terms energy: -179.918109 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -428.044132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.044132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.982415 (E_RNA) where: Base-Base interactions energy: -264.261 where: short stacking energy: -133.097 Base-Backbone interact. energy: -1.312 local terms energy: -180.409363 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 17.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -422.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.459758 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.775 local terms energy: -163.554710 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 18.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -377.843960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.843960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.070842 (E_RNA) where: Base-Base interactions energy: -256.409 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.265 local terms energy: -146.397270 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 25.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -370.761652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.761652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.969331 (E_RNA) where: Base-Base interactions energy: -252.070 where: short stacking energy: -124.594 Base-Backbone interact. energy: 2.483 local terms energy: -147.382136 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 26.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -351.787038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.807019 (E_RNA) where: Base-Base interactions energy: -227.582 where: short stacking energy: -118.363 Base-Backbone interact. energy: -1.176 local terms energy: -148.049095 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 25.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -282.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.352004 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -95.901 Base-Backbone interact. energy: -1.996 local terms energy: -120.837892 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 42.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -543.226651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141997 (E_RNA) where: Base-Base interactions energy: -354.511 where: short stacking energy: -175.698 Base-Backbone interact. energy: 0.885 local terms energy: -209.516168 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 19.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -502.039073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.039073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899225 (E_RNA) where: Base-Base interactions energy: -320.829 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.028 local terms energy: -197.505079 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 15.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -502.746778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.746778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915327 (E_RNA) where: Base-Base interactions energy: -327.350 where: short stacking energy: -169.987 Base-Backbone interact. energy: -1.675 local terms energy: -184.889868 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: 11.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -461.409188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.409188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056867 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.648 local terms energy: -189.554412 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 23.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -422.046555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.046555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.525885 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.137 local terms energy: -162.314240 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -420.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.010077 (E_RNA) where: Base-Base interactions energy: -270.341 where: short stacking energy: -135.436 Base-Backbone interact. energy: 1.432 local terms energy: -168.101120 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -377.884228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.884228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.677154 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -123.365 Base-Backbone interact. energy: 0.791 local terms energy: -159.759671 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 21.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -382.097530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.097530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.318762 (E_RNA) where: Base-Base interactions energy: -257.943 where: short stacking energy: -123.891 Base-Backbone interact. energy: -1.269 local terms energy: -151.106575 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 28.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -333.819889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.819889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.965846 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.603 local terms energy: -128.845405 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 20.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -266.593670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.593670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.685638 (E_RNA) where: Base-Base interactions energy: -179.600 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.452 local terms energy: -116.633003 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 30.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -537.501921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329658 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.086 local terms energy: -202.555426 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: 17.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -521.103675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.103675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018222 (E_RNA) where: Base-Base interactions energy: -342.462 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.005 local terms energy: -186.551556 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -491.556830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.556830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405375 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.804 local terms energy: -180.373528 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -451.040808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.040808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.509881 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.327 local terms energy: -169.600867 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 12.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -425.361780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.139433 (E_RNA) where: Base-Base interactions energy: -273.061 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.476 local terms energy: -172.603163 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 20.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -390.141889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.666508 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -122.529 Base-Backbone interact. energy: 0.252 local terms energy: -169.803655 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 24.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -373.493005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.493005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096752 (E_RNA) where: Base-Base interactions energy: -248.060 where: short stacking energy: -124.448 Base-Backbone interact. energy: 2.763 local terms energy: -147.800491 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -358.592430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.941961 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -123.924 Base-Backbone interact. energy: 1.637 local terms energy: -159.136673 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 22.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -353.480497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.480497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.154649 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -108.409 Base-Backbone interact. energy: -1.146 local terms energy: -123.255045 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 25.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -294.417927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.417927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.230580 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -102.946 Base-Backbone interact. energy: -0.650 local terms energy: -119.611588 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 30.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -523.360183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.360183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.378792 (E_RNA) where: Base-Base interactions energy: -347.201 where: short stacking energy: -185.509 Base-Backbone interact. energy: -0.048 local terms energy: -192.130203 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -498.493527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708913 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.283 local terms energy: -190.179301 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -487.611721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.611721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070231 (E_RNA) where: Base-Base interactions energy: -320.197 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.644 local terms energy: -177.229580 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -473.691263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.691263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508426 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -146.156 Base-Backbone interact. energy: 0.374 local terms energy: -173.165784 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 16.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -399.856870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.856870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.883472 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -131.580 Base-Backbone interact. energy: -1.495 local terms energy: -158.620688 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 28.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -431.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.392662 (E_RNA) where: Base-Base interactions energy: -285.002 where: short stacking energy: -143.373 Base-Backbone interact. energy: 0.512 local terms energy: -168.902312 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 22.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -391.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.366588 (E_RNA) where: Base-Base interactions energy: -264.569 where: short stacking energy: -118.220 Base-Backbone interact. energy: 0.269 local terms energy: -143.066299 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 15.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -364.297445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.297445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.530306 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -117.571 Base-Backbone interact. energy: -1.034 local terms energy: -144.489086 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 22.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -328.796744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.796744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.805951 (E_RNA) where: Base-Base interactions energy: -209.472 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.790 local terms energy: -141.590584 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 23.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -317.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.600909 (E_RNA) where: Base-Base interactions energy: -207.455 where: short stacking energy: -105.763 Base-Backbone interact. energy: 0.242 local terms energy: -135.387765 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 25.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -524.554084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.554084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442580 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -177.944 Base-Backbone interact. energy: -0.721 local terms energy: -196.924179 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 19.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -520.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153913 (E_RNA) where: Base-Base interactions energy: -347.179 where: short stacking energy: -181.222 Base-Backbone interact. energy: -0.901 local terms energy: -185.350521 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -466.178927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143000 (E_RNA) where: Base-Base interactions energy: -311.234 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.344 local terms energy: -170.564240 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 15.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -443.811504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.811504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230144 (E_RNA) where: Base-Base interactions energy: -288.227 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.105 local terms energy: -175.898507 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 20.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -396.403921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.403921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267568 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.570 local terms energy: -152.830503 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 17.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -450.866892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.866892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.187099 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.502 local terms energy: -185.512905 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 13.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -393.536411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.536411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.830407 (E_RNA) where: Base-Base interactions energy: -251.459 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.814 local terms energy: -158.557321 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 17.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -372.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872313 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.211 local terms energy: -155.271597 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 25.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -336.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.179596 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.165 local terms energy: -144.249373 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 24.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -326.464158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.464158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.752787 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -120.176 Base-Backbone interact. energy: 0.142 local terms energy: -139.246374 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 36.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -534.404032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879405 (E_RNA) where: Base-Base interactions energy: -349.701 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.370 local terms energy: -197.399308 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -534.561933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547557 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -181.908 Base-Backbone interact. energy: -0.038 local terms energy: -195.206574 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 17.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -472.061773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.061773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311387 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -165.477 Base-Backbone interact. energy: 0.006 local terms energy: -169.517461 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -458.396784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.396784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173315 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.303 local terms energy: -171.373871 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 24.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -469.097771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621726 (E_RNA) where: Base-Base interactions energy: -310.034 where: short stacking energy: -163.736 Base-Backbone interact. energy: 0.078 local terms energy: -172.665953 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 13.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -362.609961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.915305 (E_RNA) where: Base-Base interactions energy: -245.173 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.476 local terms energy: -142.266090 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 25.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -406.633303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.633303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.687495 (E_RNA) where: Base-Base interactions energy: -258.465 where: short stacking energy: -112.384 Base-Backbone interact. energy: -1.345 local terms energy: -164.877267 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 18.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -366.094483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822764 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -112.056 Base-Backbone interact. energy: -1.497 local terms energy: -129.134495 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 27.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -314.597752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.597752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.470096 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.341 local terms energy: -124.712620 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 29.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -323.912505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.912505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.550741 (E_RNA) where: Base-Base interactions energy: -223.447 where: short stacking energy: -112.106 Base-Backbone interact. energy: 0.002 local terms energy: -127.105660 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 26.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -545.748398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524626 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -187.055 Base-Backbone interact. energy: -0.170 local terms energy: -194.766046 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -525.104553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.995840 (E_RNA) where: Base-Base interactions energy: -348.848 where: short stacking energy: -182.513 Base-Backbone interact. energy: -0.011 local terms energy: -192.136721 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 15.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -472.374090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.374090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.675579 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.610 local terms energy: -168.909365 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 23.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -471.234366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.253155 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.447 local terms energy: -176.485854 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 15.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -441.824732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.824732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.159936 (E_RNA) where: Base-Base interactions energy: -295.551 where: short stacking energy: -141.003 Base-Backbone interact. energy: 1.533 local terms energy: -166.141782 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 18.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -371.760886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.760886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311694 (E_RNA) where: Base-Base interactions energy: -241.222 where: short stacking energy: -117.635 Base-Backbone interact. energy: 0.295 local terms energy: -148.384074 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 17.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -413.318421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.318421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.151795 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.027 local terms energy: -157.733512 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 17.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -385.371783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.552719 (E_RNA) where: Base-Base interactions energy: -255.126 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.736 local terms energy: -157.691107 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 28.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -313.508574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.508574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.776058 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -108.953 Base-Backbone interact. energy: -1.143 local terms energy: -124.315838 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 31.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -285.611780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.611780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.778295 (E_RNA) where: Base-Base interactions energy: -182.560 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.461 local terms energy: -133.757709 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 31.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -535.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.424826 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.019 local terms energy: -192.903034 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -543.844910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.844910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484909 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -194.833 Base-Backbone interact. energy: -0.490 local terms energy: -206.227136 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -481.053966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.053966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253569 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -158.473 Base-Backbone interact. energy: 0.177 local terms energy: -187.142620 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -494.874775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.906517 (E_RNA) where: Base-Base interactions energy: -329.319 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.011 local terms energy: -181.576657 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 16.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -439.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.863912 (E_RNA) where: Base-Base interactions energy: -304.550 where: short stacking energy: -152.144 Base-Backbone interact. energy: 0.334 local terms energy: -154.647659 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 19.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -363.344912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.344912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.087142 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.510 local terms energy: -159.581853 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 18.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -386.468492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.921091 (E_RNA) where: Base-Base interactions energy: -249.394 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.623 local terms energy: -158.904591 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 22.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -378.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.642253 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -123.371 Base-Backbone interact. energy: -0.327 local terms energy: -138.498073 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 18.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -365.954914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.001955 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -117.969 Base-Backbone interact. energy: -1.234 local terms energy: -144.883319 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 17.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -326.287054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.759634 (E_RNA) where: Base-Base interactions energy: -222.547 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.144 local terms energy: -128.068959 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 24.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -540.837295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655357 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.225 local terms energy: -199.253025 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 13.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -526.490701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.490701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854609 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.042 local terms energy: -183.009488 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -468.284380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.284380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741128 (E_RNA) where: Base-Base interactions energy: -316.041 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.488 local terms energy: -171.212005 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 19.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -496.930787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005273 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.341 local terms energy: -190.922475 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -451.965389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.965389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.026145 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.955 local terms energy: -166.073252 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 16.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -390.477323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.810763 (E_RNA) where: Base-Base interactions energy: -254.920 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.780 local terms energy: -159.111231 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 24.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -425.132752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.132752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.516316 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -137.427 Base-Backbone interact. energy: -1.113 local terms energy: -164.533859 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 15.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -361.135153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.135153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.973954 (E_RNA) where: Base-Base interactions energy: -241.752 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.912 local terms energy: -140.310469 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 21.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -308.915038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.915038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.447920 (E_RNA) where: Base-Base interactions energy: -201.522 where: short stacking energy: -86.278 Base-Backbone interact. energy: 0.209 local terms energy: -133.134442 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 25.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -324.860030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.860030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.460344 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.641 local terms energy: -123.359633 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 26.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -538.042983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.405236 (E_RNA) where: Base-Base interactions energy: -361.143 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.267 local terms energy: -188.995111 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -528.720780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860806 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -186.981 Base-Backbone interact. energy: -1.118 local terms energy: -178.693659 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 21.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -519.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.246720 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -183.690 Base-Backbone interact. energy: -0.097 local terms energy: -186.324577 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 16.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -449.942446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.942446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.153105 (E_RNA) where: Base-Base interactions energy: -305.879 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.454 local terms energy: -163.820097 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 20.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -443.702142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.702142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662874 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.565 local terms energy: -153.018234 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 14.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -398.375544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.375544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.267396 (E_RNA) where: Base-Base interactions energy: -257.189 where: short stacking energy: -118.263 Base-Backbone interact. energy: 1.082 local terms energy: -162.160685 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 19.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -394.844856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.844856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.081892 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.340 local terms energy: -153.226418 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -405.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.979327 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.887 local terms energy: -153.769725 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -335.252359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.252359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.806688 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.383 local terms energy: -122.850068 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 26.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -289.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.536592 (E_RNA) where: Base-Base interactions energy: -195.293 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.296 local terms energy: -127.947034 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 34.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -548.280548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.280548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701671 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -188.439 Base-Backbone interact. energy: 0.610 local terms energy: -195.798555 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -544.711466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.711466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922501 (E_RNA) where: Base-Base interactions energy: -369.012 where: short stacking energy: -185.270 Base-Backbone interact. energy: -0.301 local terms energy: -189.609239 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 14.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -509.222506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.222506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.472435 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -177.933 Base-Backbone interact. energy: -0.717 local terms energy: -179.966469 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -474.320979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.320979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.267893 (E_RNA) where: Base-Base interactions energy: -315.937 where: short stacking energy: -163.529 Base-Backbone interact. energy: 0.939 local terms energy: -177.270489 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 17.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -427.183801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.183801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897859 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.674 local terms energy: -149.708207 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 19.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -400.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.943134 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.441 local terms energy: -159.054752 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 18.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -398.323637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.323637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.023830 (E_RNA) where: Base-Base interactions energy: -273.255 where: short stacking energy: -124.154 Base-Backbone interact. energy: 0.958 local terms energy: -146.727186 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 20.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -405.395956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.395956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.317396 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.479 local terms energy: -145.798930 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 15.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -373.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.432316 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -121.424 Base-Backbone interact. energy: 0.792 local terms energy: -148.136154 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 20.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -311.825034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.825034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.376025 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -109.858 Base-Backbone interact. energy: -0.791 local terms energy: -122.200549 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 29.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -547.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516341 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -186.421 Base-Backbone interact. energy: -0.001 local terms energy: -186.665377 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -523.778420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.778420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.547311 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.002 local terms energy: -193.412453 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 14.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -511.542482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.542482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.704528 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -177.279 Base-Backbone interact. energy: 2.471 local terms energy: -189.523729 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 18.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -475.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893101 (E_RNA) where: Base-Base interactions energy: -305.625 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.414 local terms energy: -184.853304 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -409.023690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.879153 (E_RNA) where: Base-Base interactions energy: -283.002 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.796 local terms energy: -139.080898 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 13.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -413.501033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.501033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.920396 (E_RNA) where: Base-Base interactions energy: -275.500 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.914 local terms energy: -160.506543 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 23.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -416.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.251957 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.529 local terms energy: -176.809442 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 21.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -396.062581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.062581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.127067 (E_RNA) where: Base-Base interactions energy: -263.331 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.095 local terms energy: -149.700860 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 17.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -346.579023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.579023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.501124 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.110 local terms energy: -129.628309 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 16.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -309.612567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.612567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.878863 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -100.346 Base-Backbone interact. energy: -0.152 local terms energy: -111.808850 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 22.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -552.486889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393113 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -188.807 Base-Backbone interact. energy: -0.801 local terms energy: -204.866751 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -510.126780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.126780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634302 (E_RNA) where: Base-Base interactions energy: -347.666 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.236 local terms energy: -178.732629 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 16.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -510.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.048526 (E_RNA) where: Base-Base interactions energy: -330.701 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.682 local terms energy: -193.665812 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 14.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -485.952244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626292 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -152.944 Base-Backbone interact. energy: 0.372 local terms energy: -183.515854 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 12.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -390.967438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.053528 (E_RNA) where: Base-Base interactions energy: -267.761 where: short stacking energy: -127.308 Base-Backbone interact. energy: 1.778 local terms energy: -146.069718 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 21.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -438.268344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.268344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025369 (E_RNA) where: Base-Base interactions energy: -295.830 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.215 local terms energy: -160.980418 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 18.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -397.028325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.028325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.005102 (E_RNA) where: Base-Base interactions energy: -264.489 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.314 local terms energy: -155.201991 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 22.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -398.225786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.225786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.101766 (E_RNA) where: Base-Base interactions energy: -260.112 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.297 local terms energy: -156.691998 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 18.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -348.327703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.327703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.712641 (E_RNA) where: Base-Base interactions energy: -227.731 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.662 local terms energy: -141.473261 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 21.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -316.757542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.757542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.347273 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -105.929 Base-Backbone interact. energy: 0.508 local terms energy: -125.388048 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 16.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -549.180697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873329 (E_RNA) where: Base-Base interactions energy: -353.678 where: short stacking energy: -187.701 Base-Backbone interact. energy: -0.404 local terms energy: -207.791503 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 12.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -512.652045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.652045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.193166 (E_RNA) where: Base-Base interactions energy: -345.908 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.105 local terms energy: -183.180171 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 16.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -495.780438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.780438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.100918 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.913 local terms energy: -167.494688 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -492.135175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.135175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.664305 (E_RNA) where: Base-Base interactions energy: -318.755 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.387 local terms energy: -189.522756 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -423.282851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.231932 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.081 local terms energy: -164.633641 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 21.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -385.277130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.277130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.144474 (E_RNA) where: Base-Base interactions energy: -253.989 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.720 local terms energy: -150.435678 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 19.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -403.054998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.368901 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.544 local terms energy: -136.084282 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 17.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -333.450597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.450597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.883670 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.718 local terms energy: -134.918636 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 20.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -310.727678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.727678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.272086 (E_RNA) where: Base-Base interactions energy: -213.992 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.386 local terms energy: -121.894314 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 25.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -312.081626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.843576 (E_RNA) where: Base-Base interactions energy: -214.071 where: short stacking energy: -95.381 Base-Backbone interact. energy: 0.385 local terms energy: -122.158101 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 23.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -551.624941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174112 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -186.658 Base-Backbone interact. energy: -1.152 local terms energy: -205.911252 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -508.008799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.008799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.261951 (E_RNA) where: Base-Base interactions energy: -344.380 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.102 local terms energy: -178.779732 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 15.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -480.440603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.440603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.622725 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -165.419 Base-Backbone interact. energy: -1.557 local terms energy: -180.022555 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -485.280409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.280409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991892 (E_RNA) where: Base-Base interactions energy: -314.119 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.273 local terms energy: -184.600078 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -415.830115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.830115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.269145 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -127.106 Base-Backbone interact. energy: -1.168 local terms energy: -165.709124 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 19.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -385.656608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.656608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391240 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.234 local terms energy: -166.867068 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 15.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -381.616641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.805549 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.034 local terms energy: -133.161077 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -342.550881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.550881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.168298 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.170 local terms energy: -155.896486 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 26.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -323.847063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.847063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.619885 (E_RNA) where: Base-Base interactions energy: -211.500 where: short stacking energy: -110.840 Base-Backbone interact. energy: 0.608 local terms energy: -134.727149 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 21.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -343.216947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.216947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.747241 (E_RNA) where: Base-Base interactions energy: -206.597 where: short stacking energy: -103.705 Base-Backbone interact. energy: -1.484 local terms energy: -164.666045 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 29.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -535.846601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.846601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789785 (E_RNA) where: Base-Base interactions energy: -352.481 where: short stacking energy: -186.675 Base-Backbone interact. energy: 0.019 local terms energy: -199.327325 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 15.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -522.091056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.091056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238693 (E_RNA) where: Base-Base interactions energy: -342.159 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.006 local terms energy: -196.072823 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 16.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -495.053532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.032432 (E_RNA) where: Base-Base interactions energy: -329.908 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.716 local terms energy: -179.408210 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 14.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -476.709576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.709576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487700 (E_RNA) where: Base-Base interactions energy: -307.555 where: short stacking energy: -161.244 Base-Backbone interact. energy: -1.183 local terms energy: -180.750444 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -434.715649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.715649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.738894 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -155.132 Base-Backbone interact. energy: 1.946 local terms energy: -173.572459 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 26.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -386.346792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.346792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.015451 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.601 local terms energy: -155.102355 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -387.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.634295 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.117 local terms energy: -153.687543 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 22.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -342.590195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.455333 (E_RNA) where: Base-Base interactions energy: -218.874 where: short stacking energy: -115.035 Base-Backbone interact. energy: -1.457 local terms energy: -150.123758 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 27.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -376.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.107913 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -118.136 Base-Backbone interact. energy: 0.231 local terms energy: -152.144829 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 29.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -325.503649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.503649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914392 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -112.615 Base-Backbone interact. energy: 0.171 local terms energy: -133.824410 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 21.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -534.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096937 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -182.047 Base-Backbone interact. energy: -0.074 local terms energy: -191.503542 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -532.322398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853808 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.019 local terms energy: -194.745702 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: 19.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -507.409691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.409691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370981 (E_RNA) where: Base-Base interactions energy: -333.697 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.111 local terms energy: -189.563397 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -474.286551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.286551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.366960 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.261 local terms energy: -172.682606 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 16.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -422.681203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.729008 (E_RNA) where: Base-Base interactions energy: -280.893 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.215 local terms energy: -162.621027 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 21.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -401.872251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.872251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.877412 (E_RNA) where: Base-Base interactions energy: -275.663 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.108 local terms energy: -148.107032 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 22.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -410.372795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.372795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.836545 (E_RNA) where: Base-Base interactions energy: -271.880 where: short stacking energy: -144.410 Base-Backbone interact. energy: 1.128 local terms energy: -162.085351 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 22.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -368.916545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.916545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.451809 (E_RNA) where: Base-Base interactions energy: -244.567 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.325 local terms energy: -148.559620 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 24.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -297.896641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.896641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.509113 (E_RNA) where: Base-Base interactions energy: -206.498 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.817 local terms energy: -115.193880 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 24.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -283.928306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.572847 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -82.736 Base-Backbone interact. energy: 0.354 local terms energy: -134.686165 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 31.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -547.978410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864253 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -192.701 Base-Backbone interact. energy: -0.002 local terms energy: -194.606179 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -534.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084838 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -183.453 Base-Backbone interact. energy: -0.320 local terms energy: -199.160057 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 15.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -506.352996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.175893 (E_RNA) where: Base-Base interactions energy: -330.412 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.066 local terms energy: -192.776715 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 16.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -498.107858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943873 (E_RNA) where: Base-Base interactions energy: -336.195 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.650 local terms energy: -177.098044 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 15.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -418.172686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.172686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.187762 (E_RNA) where: Base-Base interactions energy: -270.974 where: short stacking energy: -124.516 Base-Backbone interact. energy: -0.151 local terms energy: -164.072466 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 16.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -439.943212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.943212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.599380 (E_RNA) where: Base-Base interactions energy: -294.660 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.325 local terms energy: -163.613848 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 18.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -391.161941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.161941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269275 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.566 local terms energy: -161.002365 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 22.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -387.041585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.041585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.550704 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -126.551 Base-Backbone interact. energy: -1.895 local terms energy: -143.307207 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 21.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -304.820369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.820369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533310 (E_RNA) where: Base-Base interactions energy: -189.039 where: short stacking energy: -107.582 Base-Backbone interact. energy: -1.678 local terms energy: -136.816447 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 22.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -263.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.519199 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -78.059 Base-Backbone interact. energy: -1.072 local terms energy: -116.030408 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 25.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -543.117422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.117422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494685 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -188.159 Base-Backbone interact. energy: -0.037 local terms energy: -202.473114 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 20.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -527.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167148 (E_RNA) where: Base-Base interactions energy: -354.302 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.888 local terms energy: -185.977686 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -507.137326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.137326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.715900 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.860 local terms energy: -186.233773 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 13.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -490.150364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.150364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031176 (E_RNA) where: Base-Base interactions energy: -314.249 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.287 local terms energy: -190.495436 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -418.082162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.972080 (E_RNA) where: Base-Base interactions energy: -291.227 where: short stacking energy: -127.648 Base-Backbone interact. energy: -1.121 local terms energy: -147.624468 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 21.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -449.505524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.505524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.167394 (E_RNA) where: Base-Base interactions energy: -291.368 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.637 local terms energy: -172.162503 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -395.316198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.316198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616205 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.085 local terms energy: -150.626529 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 22.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -336.478214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.478214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.155120 (E_RNA) where: Base-Base interactions energy: -212.268 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.209 local terms energy: -145.677735 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 21.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -358.254118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.254118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452481 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -123.956 Base-Backbone interact. energy: -0.777 local terms energy: -131.176105 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 26.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -270.984646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.021718 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -81.496 Base-Backbone interact. energy: 0.285 local terms energy: -136.590254 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 24.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -547.276880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.781549 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.005 local terms energy: -203.193993 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 15.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -530.424899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981941 (E_RNA) where: Base-Base interactions energy: -359.328 where: short stacking energy: -186.947 Base-Backbone interact. energy: -0.020 local terms energy: -186.634522 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -503.848388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292505 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -178.707 Base-Backbone interact. energy: -0.011 local terms energy: -185.157844 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 18.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -474.553080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.553080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275315 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.420 local terms energy: -164.644999 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -446.535863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.535863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.877052 (E_RNA) where: Base-Base interactions energy: -294.258 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.685 local terms energy: -171.167792 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 18.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -423.826743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.826743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.625801 (E_RNA) where: Base-Base interactions energy: -290.747 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.448 local terms energy: -160.431006 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 27.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -410.431131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.548502 (E_RNA) where: Base-Base interactions energy: -270.180 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.549 local terms energy: -158.819389 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 19.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -343.716371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.716371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.191140 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -119.401 Base-Backbone interact. energy: -0.210 local terms energy: -144.489099 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 19.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -358.635218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.635218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.127295 (E_RNA) where: Base-Base interactions energy: -257.838 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.472 local terms energy: -129.817531 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 29.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -278.246962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.246962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.498940 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.478 local terms energy: -125.837686 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 32.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -550.487230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797672 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -194.639 Base-Backbone interact. energy: -0.006 local terms energy: -199.501021 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -512.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551255 (E_RNA) where: Base-Base interactions energy: -353.695 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.506 local terms energy: -177.399678 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 18.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -513.929047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.929047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365706 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -177.374 Base-Backbone interact. energy: 1.468 local terms energy: -185.875365 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -495.896257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.896257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590906 (E_RNA) where: Base-Base interactions energy: -314.152 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.349 local terms energy: -190.090105 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -445.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.664989 (E_RNA) where: Base-Base interactions energy: -302.703 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.409 local terms energy: -160.552506 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 18.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -409.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.821282 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.431 local terms energy: -159.243344 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 22.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -411.099161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.099161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.943292 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -128.342 Base-Backbone interact. energy: 0.079 local terms energy: -159.433522 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -347.248939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.248939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.752819 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -119.279 Base-Backbone interact. energy: -1.046 local terms energy: -127.535535 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 26.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -343.351661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.351661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.811652 (E_RNA) where: Base-Base interactions energy: -219.037 where: short stacking energy: -111.583 Base-Backbone interact. energy: 0.225 local terms energy: -143.999030 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 19.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -268.688061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.688061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.629801 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -110.692 Base-Backbone interact. energy: 2.815 local terms energy: -128.816817 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 31.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -547.639294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656814 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.028 local terms energy: -202.083940 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 17.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -528.320027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.320027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533024 (E_RNA) where: Base-Base interactions energy: -346.281 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.092 local terms energy: -193.159394 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -489.012772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.125282 (E_RNA) where: Base-Base interactions energy: -316.331 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.440 local terms energy: -186.355067 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 14.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -479.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.186285 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.033 local terms energy: -184.141180 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -459.978672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.978672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.493304 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.602 local terms energy: -185.320708 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 15.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -441.012703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.012703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.847099 (E_RNA) where: Base-Base interactions energy: -275.995 where: short stacking energy: -129.192 Base-Backbone interact. energy: -2.399 local terms energy: -181.452745 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 18.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -394.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.240688 (E_RNA) where: Base-Base interactions energy: -260.476 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.423 local terms energy: -155.341035 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 21.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -335.780965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.780965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.763780 (E_RNA) where: Base-Base interactions energy: -226.872 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.557 local terms energy: -135.334441 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 26.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -350.322166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.829627 (E_RNA) where: Base-Base interactions energy: -216.432 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.030 local terms energy: -154.367146 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 20.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -345.570657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.570657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015669 (E_RNA) where: Base-Base interactions energy: -233.583 where: short stacking energy: -116.498 Base-Backbone interact. energy: 0.270 local terms energy: -132.703250 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 20.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -526.666477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961333 (E_RNA) where: Base-Base interactions energy: -346.979 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.286 local terms energy: -195.696433 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 16.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -494.064866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.064866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311411 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.611 local terms energy: -184.217513 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -526.051133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.051133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.984266 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -190.162 Base-Backbone interact. energy: -0.001 local terms energy: -181.561923 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 13.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -508.354359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482787 (E_RNA) where: Base-Base interactions energy: -321.321 where: short stacking energy: -170.775 Base-Backbone interact. energy: 0.354 local terms energy: -197.516252 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -440.920433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.920433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.141049 (E_RNA) where: Base-Base interactions energy: -297.858 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.478 local terms energy: -158.805703 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 16.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -415.652251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.652251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.939629 (E_RNA) where: Base-Base interactions energy: -275.158 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.697 local terms energy: -152.084846 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -398.682406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.649555 (E_RNA) where: Base-Base interactions energy: -282.148 where: short stacking energy: -136.379 Base-Backbone interact. energy: 1.297 local terms energy: -135.798610 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 17.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -346.648792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.648792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.996484 (E_RNA) where: Base-Base interactions energy: -226.774 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.646 local terms energy: -144.577091 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 25.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -294.869307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.869307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.749326 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.502 local terms energy: -133.856765 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 34.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -313.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.187775 (E_RNA) where: Base-Base interactions energy: -203.312 where: short stacking energy: -99.745 Base-Backbone interact. energy: 0.022 local terms energy: -140.897317 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 30.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -515.995618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289740 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -174.948 Base-Backbone interact. energy: -1.161 local terms energy: -182.278777 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -521.740074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383979 (E_RNA) where: Base-Base interactions energy: -356.835 where: short stacking energy: -179.980 Base-Backbone interact. energy: 0.306 local terms energy: -182.854310 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 17.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -520.595058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874236 (E_RNA) where: Base-Base interactions energy: -352.909 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.876 local terms energy: -184.088928 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 17.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -513.336543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.336543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101506 (E_RNA) where: Base-Base interactions energy: -329.217 where: short stacking energy: -176.968 Base-Backbone interact. energy: 0.384 local terms energy: -199.268341 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 14.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -434.997841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.997841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.268580 (E_RNA) where: Base-Base interactions energy: -284.335 where: short stacking energy: -151.627 Base-Backbone interact. energy: -2.146 local terms energy: -168.053595 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -438.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.165800 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.003 local terms energy: -157.588630 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 17.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -382.045886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.148523 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -129.326 Base-Backbone interact. energy: 1.113 local terms energy: -145.167796 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 26.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -381.482585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.482585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.239193 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -135.007 Base-Backbone interact. energy: 2.636 local terms energy: -162.728905 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 25.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -322.823464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.823464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.647206 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -110.118 Base-Backbone interact. energy: -1.344 local terms energy: -132.404653 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 33.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -298.561139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.561139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693411 (E_RNA) where: Base-Base interactions energy: -178.886 where: short stacking energy: -92.318 Base-Backbone interact. energy: -1.534 local terms energy: -147.273734 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 29.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -508.619604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.619604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.351547 (E_RNA) where: Base-Base interactions energy: -337.954 where: short stacking energy: -171.066 Base-Backbone interact. energy: -1.111 local terms energy: -179.286128 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -533.326937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.326937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.300891 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -179.831 Base-Backbone interact. energy: -0.027 local terms energy: -196.931695 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -506.597912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.885192 (E_RNA) where: Base-Base interactions energy: -335.630 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.268 local terms energy: -185.986743 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 15.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -498.805904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.805904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.566388 (E_RNA) where: Base-Base interactions energy: -332.196 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.855 local terms energy: -182.757949 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 15.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -436.573522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.573522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.455993 (E_RNA) where: Base-Base interactions energy: -284.861 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.239 local terms energy: -169.355932 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 17.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -439.808659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.808659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.966005 (E_RNA) where: Base-Base interactions energy: -291.783 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.125 local terms energy: -164.058650 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 16.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -389.088385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.088385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.573918 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.373 local terms energy: -147.062622 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 24.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -384.248239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.248239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274030 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -126.152 Base-Backbone interact. energy: -0.052 local terms energy: -162.920684 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 23.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -339.932858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.277820 (E_RNA) where: Base-Base interactions energy: -220.895 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.110 local terms energy: -144.272883 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 25.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -313.876305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.876305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.919438 (E_RNA) where: Base-Base interactions energy: -209.541 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.427 local terms energy: -131.951580 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 28.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -531.220189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297500 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.093 local terms energy: -187.906400 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -504.541749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.859252 (E_RNA) where: Base-Base interactions energy: -338.966 where: short stacking energy: -165.237 Base-Backbone interact. energy: -1.254 local terms energy: -178.639077 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -521.830179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.830179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.236662 (E_RNA) where: Base-Base interactions energy: -342.742 where: short stacking energy: -188.860 Base-Backbone interact. energy: -0.044 local terms energy: -191.450156 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 12.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -495.277797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928658 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.285 local terms energy: -175.754393 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 13.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -429.520258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764994 (E_RNA) where: Base-Base interactions energy: -301.845 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.407 local terms energy: -148.512314 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 21.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -427.637065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.637065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.089079 (E_RNA) where: Base-Base interactions energy: -300.683 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.115 local terms energy: -145.291849 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 18.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -377.003630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.003630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.250688 (E_RNA) where: Base-Base interactions energy: -250.902 where: short stacking energy: -131.708 Base-Backbone interact. energy: -1.333 local terms energy: -147.015355 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 22.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -381.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848486 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.565 local terms energy: -135.861184 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 16.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -305.422431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.422431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.462863 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -93.821 Base-Backbone interact. energy: 2.399 local terms energy: -137.790985 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 30.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -297.793983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.040510 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.587 local terms energy: -121.591969 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 28.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -541.885455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.885455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.291575 (E_RNA) where: Base-Base interactions energy: -344.184 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.214 local terms energy: -209.892924 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 12.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -510.867408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.050722 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.671 local terms energy: -191.297903 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 17.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -477.329764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.329764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.846648 (E_RNA) where: Base-Base interactions energy: -309.381 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.490 local terms energy: -186.976296 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -496.694997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.694997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.999571 (E_RNA) where: Base-Base interactions energy: -333.533 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.356 local terms energy: -176.110404 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 13.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -448.655350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.655350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.667649 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.241 local terms energy: -176.435455 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 20.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -407.210347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.250562 (E_RNA) where: Base-Base interactions energy: -275.183 where: short stacking energy: -148.352 Base-Backbone interact. energy: 0.657 local terms energy: -147.725021 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 15.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -422.138234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.138234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.650169 (E_RNA) where: Base-Base interactions energy: -307.954 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.930 local terms energy: -136.766053 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 23.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -373.368916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.331458 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.756 local terms energy: -138.624367 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 17.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -296.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.949281 (E_RNA) where: Base-Base interactions energy: -205.046 where: short stacking energy: -102.937 Base-Backbone interact. energy: 0.409 local terms energy: -117.312407 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 25.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -321.978611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.978611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.012853 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -114.128 Base-Backbone interact. energy: 0.671 local terms energy: -134.011017 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 25.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -531.377802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.377802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569621 (E_RNA) where: Base-Base interactions energy: -347.291 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.548 local terms energy: -196.730236 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 13.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -537.729619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346026 (E_RNA) where: Base-Base interactions energy: -356.588 where: short stacking energy: -182.990 Base-Backbone interact. energy: 2.371 local terms energy: -196.129023 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 12.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -492.032791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553161 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.144 local terms energy: -182.984531 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 13.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -467.902255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.902255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.783740 (E_RNA) where: Base-Base interactions energy: -309.269 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.700 local terms energy: -174.815079 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -441.436689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.489220 (E_RNA) where: Base-Base interactions energy: -281.723 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.194 local terms energy: -177.572756 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 18.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -410.145654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.145654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.601733 (E_RNA) where: Base-Base interactions energy: -272.746 where: short stacking energy: -142.288 Base-Backbone interact. energy: 0.359 local terms energy: -155.214382 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 17.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -421.794657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.794657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742855 (E_RNA) where: Base-Base interactions energy: -277.433 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.269 local terms energy: -167.040518 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 22.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -397.160750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.160750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.972647 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -129.529 Base-Backbone interact. energy: -1.620 local terms energy: -153.516907 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 22.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -353.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996876 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.174 local terms energy: -132.875870 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 21.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -284.328886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.328886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.900515 (E_RNA) where: Base-Base interactions energy: -177.897 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.631 local terms energy: -129.372504 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 23.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -540.157278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364888 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -196.672 Base-Backbone interact. energy: -0.021 local terms energy: -196.275486 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 14.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -524.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802195 (E_RNA) where: Base-Base interactions energy: -344.394 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.103 local terms energy: -197.305001 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 16.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -517.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.062400 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.768 local terms energy: -191.759326 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: 15.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -442.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422131 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -136.731 Base-Backbone interact. energy: 1.219 local terms energy: -180.402082 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 18.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -454.335300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.660810 (E_RNA) where: Base-Base interactions energy: -301.086 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.559 local terms energy: -169.016274 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 16.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -455.169193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.947978 (E_RNA) where: Base-Base interactions energy: -301.206 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.003 local terms energy: -167.739056 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 13.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -395.455937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.455937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.358018 (E_RNA) where: Base-Base interactions energy: -272.989 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.236 local terms energy: -144.133351 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 21.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -358.728763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.924342 (E_RNA) where: Base-Base interactions energy: -225.519 where: short stacking energy: -104.454 Base-Backbone interact. energy: 0.107 local terms energy: -159.511666 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 26.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -322.211684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.211684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.698509 (E_RNA) where: Base-Base interactions energy: -213.912 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.305 local terms energy: -139.481396 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 31.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -283.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.877113 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.468 local terms energy: -129.088590 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 32.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -540.811248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981668 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -189.427 Base-Backbone interact. energy: -0.769 local terms energy: -188.167260 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 12.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -531.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.382440 (E_RNA) where: Base-Base interactions energy: -360.492 where: short stacking energy: -189.534 Base-Backbone interact. energy: -0.169 local terms energy: -184.219414 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -502.441377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.492866 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.739 local terms energy: -187.683541 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 17.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -438.565817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.565817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087554 (E_RNA) where: Base-Base interactions energy: -285.368 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.250 local terms energy: -175.037217 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 21.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -436.844580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.844580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052663 (E_RNA) where: Base-Base interactions energy: -289.033 where: short stacking energy: -135.253 Base-Backbone interact. energy: -1.250 local terms energy: -164.770217 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 18.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -463.496591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.496591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875181 (E_RNA) where: Base-Base interactions energy: -308.340 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.416 local terms energy: -166.119756 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -409.762681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.762681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.649818 (E_RNA) where: Base-Base interactions energy: -281.295 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.602 local terms energy: -148.752686 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 20.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -380.070569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.070569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068249 (E_RNA) where: Base-Base interactions energy: -241.064 where: short stacking energy: -122.951 Base-Backbone interact. energy: -1.078 local terms energy: -153.925649 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -346.804946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.804946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771704 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -111.492 Base-Backbone interact. energy: -1.397 local terms energy: -129.884379 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 28.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -285.735610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.735610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.830940 (E_RNA) where: Base-Base interactions energy: -188.363 where: short stacking energy: -90.474 Base-Backbone interact. energy: -0.552 local terms energy: -123.915675 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 27.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -530.562801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548640 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -187.914 Base-Backbone interact. energy: -0.494 local terms energy: -182.329513 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -496.821243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.821243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.951365 (E_RNA) where: Base-Base interactions energy: -337.706 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.152 local terms energy: -176.093137 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 17.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -514.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.908438 (E_RNA) where: Base-Base interactions energy: -342.100 where: short stacking energy: -183.547 Base-Backbone interact. energy: -0.008 local terms energy: -187.124764 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 14.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -453.221827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.221827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.559137 (E_RNA) where: Base-Base interactions energy: -294.176 where: short stacking energy: -149.641 Base-Backbone interact. energy: 0.063 local terms energy: -176.446094 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 17.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -435.906156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.906156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.989100 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.091 local terms energy: -157.870770 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 16.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -463.600999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788259 (E_RNA) where: Base-Base interactions energy: -294.099 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.069 local terms energy: -184.620381 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 15.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -405.753805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.753805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.171261 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -141.179 Base-Backbone interact. energy: 2.647 local terms energy: -158.140039 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -374.560589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.560589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.205185 (E_RNA) where: Base-Base interactions energy: -251.503 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.332 local terms energy: -149.369319 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 26.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -343.418645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.418645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826526 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -87.993 Base-Backbone interact. energy: 0.516 local terms energy: -157.339192 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 26.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -298.781314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.781314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795676 (E_RNA) where: Base-Base interactions energy: -203.953 where: short stacking energy: -95.325 Base-Backbone interact. energy: 0.879 local terms energy: -122.722211 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 27.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -522.108337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021856 (E_RNA) where: Base-Base interactions energy: -350.105 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.136 local terms energy: -192.780497 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 20.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -532.071937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657354 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -179.420 Base-Backbone interact. energy: 1.707 local terms energy: -201.186359 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -517.247743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.247743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796996 (E_RNA) where: Base-Base interactions energy: -341.651 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.035 local terms energy: -193.349021 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -450.717399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.282713 (E_RNA) where: Base-Base interactions energy: -305.670 where: short stacking energy: -152.104 Base-Backbone interact. energy: 0.902 local terms energy: -166.513904 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -465.573708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.573708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.147832 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.011 local terms energy: -171.287360 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -428.240334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.240334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.313552 (E_RNA) where: Base-Base interactions energy: -287.142 where: short stacking energy: -143.344 Base-Backbone interact. energy: -1.903 local terms energy: -154.268587 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -376.780163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.780163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.841220 (E_RNA) where: Base-Base interactions energy: -263.081 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.273 local terms energy: -137.487641 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 24.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -358.285170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.285170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441900 (E_RNA) where: Base-Base interactions energy: -237.764 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.994 local terms energy: -140.683588 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 21.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -342.128068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.904960 (E_RNA) where: Base-Base interactions energy: -240.108 where: short stacking energy: -106.458 Base-Backbone interact. energy: -0.393 local terms energy: -125.404399 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 23.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -293.739536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.244714 (E_RNA) where: Base-Base interactions energy: -192.191 where: short stacking energy: -95.228 Base-Backbone interact. energy: 0.295 local terms energy: -135.348528 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 33.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -527.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346129 (E_RNA) where: Base-Base interactions energy: -348.109 where: short stacking energy: -185.158 Base-Backbone interact. energy: -0.064 local terms energy: -197.173000 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 18.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -518.901493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.901493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587371 (E_RNA) where: Base-Base interactions energy: -334.938 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.974 local terms energy: -194.675337 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -530.758059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987513 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.609 local terms energy: -193.263373 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -462.055083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439028 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.295 local terms energy: -157.938735 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 19.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -457.064736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.064736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481917 (E_RNA) where: Base-Base interactions energy: -294.948 where: short stacking energy: -148.646 Base-Backbone interact. energy: -1.486 local terms energy: -176.047953 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -443.059918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.059918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.380137 (E_RNA) where: Base-Base interactions energy: -286.322 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.888 local terms energy: -173.170013 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -386.696065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.696065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.335604 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.369 local terms energy: -150.822511 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 20.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -348.835561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.835561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.276844 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -120.677 Base-Backbone interact. energy: 1.144 local terms energy: -124.158118 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 23.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -346.005190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.005190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.073529 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -119.208 Base-Backbone interact. energy: 0.182 local terms energy: -137.345534 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 22.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -285.345019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.345019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366257 (E_RNA) where: Base-Base interactions energy: -194.358 where: short stacking energy: -111.326 Base-Backbone interact. energy: 0.688 local terms energy: -129.696200 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 38.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -537.509941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106149 (E_RNA) where: Base-Base interactions energy: -355.819 where: short stacking energy: -180.818 Base-Backbone interact. energy: -0.520 local terms energy: -193.766504 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -498.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132795 (E_RNA) where: Base-Base interactions energy: -333.838 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.515 local terms energy: -183.779771 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 19.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -526.671190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174899 (E_RNA) where: Base-Base interactions energy: -336.677 where: short stacking energy: -181.862 Base-Backbone interact. energy: -0.007 local terms energy: -199.548500 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -474.318603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.318603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314940 (E_RNA) where: Base-Base interactions energy: -308.315 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.634 local terms energy: -180.366873 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 14.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -439.349119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.349119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160109 (E_RNA) where: Base-Base interactions energy: -302.135 where: short stacking energy: -156.875 Base-Backbone interact. energy: -1.816 local terms energy: -158.209225 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 22.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -427.745757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.745757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.929601 (E_RNA) where: Base-Base interactions energy: -291.369 where: short stacking energy: -147.477 Base-Backbone interact. energy: 0.188 local terms energy: -153.748337 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 17.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -350.956655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.956655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.346535 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -110.992 Base-Backbone interact. energy: -1.483 local terms energy: -145.994767 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 38.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -380.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.481619 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.395 local terms energy: -151.006906 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 25.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -330.245395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.245395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.172438 (E_RNA) where: Base-Base interactions energy: -223.310 where: short stacking energy: -119.271 Base-Backbone interact. energy: 1.515 local terms energy: -133.377405 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 24.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -290.527154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.527154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.521171 (E_RNA) where: Base-Base interactions energy: -185.641 where: short stacking energy: -104.202 Base-Backbone interact. energy: 0.580 local terms energy: -133.460210 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 27.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -519.861861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253898 (E_RNA) where: Base-Base interactions energy: -345.675 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.301 local terms energy: -187.277690 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -549.418511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034913 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.143 local terms energy: -206.134501 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 13.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -476.012158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.799013 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.300 local terms energy: -171.879099 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 24.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -512.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642429 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -182.796 Base-Backbone interact. energy: -0.343 local terms energy: -180.486857 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -454.414645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845474 (E_RNA) where: Base-Base interactions energy: -293.606 where: short stacking energy: -145.513 Base-Backbone interact. energy: -1.419 local terms energy: -174.821129 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -369.795130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926991 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -112.043 Base-Backbone interact. energy: 0.443 local terms energy: -146.659924 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 20.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -370.095761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.645055 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -116.819 Base-Backbone interact. energy: -2.222 local terms energy: -141.676752 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 29.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -350.184187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.184187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.707844 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -106.209 Base-Backbone interact. energy: 2.145 local terms energy: -156.171838 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 24.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -324.321616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.321616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.809284 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -98.987 Base-Backbone interact. energy: 2.624 local terms energy: -148.750289 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 26.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -285.336607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.336607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.740972 (E_RNA) where: Base-Base interactions energy: -187.115 where: short stacking energy: -99.367 Base-Backbone interact. energy: -0.079 local terms energy: -121.547437 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 23.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -535.958436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823968 (E_RNA) where: Base-Base interactions energy: -346.921 where: short stacking energy: -181.244 Base-Backbone interact. energy: -0.754 local terms energy: -206.053527 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 15.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -517.862539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101280 (E_RNA) where: Base-Base interactions energy: -344.245 where: short stacking energy: -182.837 Base-Backbone interact. energy: -0.053 local terms energy: -185.803264 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -474.497988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.497988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926951 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -166.723 Base-Backbone interact. energy: 3.011 local terms energy: -182.911288 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -487.864363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.864363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922951 (E_RNA) where: Base-Base interactions energy: -339.427 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.114 local terms energy: -164.772850 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 16.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -445.634324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.634324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.668781 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.743 local terms energy: -163.429653 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 20.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -367.589442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.589442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198484 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -105.740 Base-Backbone interact. energy: 0.989 local terms energy: -156.206312 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 20.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -410.203454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.203454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.056536 (E_RNA) where: Base-Base interactions energy: -272.992 where: short stacking energy: -121.875 Base-Backbone interact. energy: -0.429 local terms energy: -160.634873 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 23.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -356.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.769976 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.556 local terms energy: -140.184320 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 20.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -334.469498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.469498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.585128 (E_RNA) where: Base-Base interactions energy: -222.352 where: short stacking energy: -124.722 Base-Backbone interact. energy: -1.009 local terms energy: -140.224056 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 29.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -274.049942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.049942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.516802 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.747 local terms energy: -120.807757 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 27.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -549.072230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899816 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -192.584 Base-Backbone interact. energy: -0.015 local terms energy: -198.066641 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 13.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -517.609433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963309 (E_RNA) where: Base-Base interactions energy: -329.413 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.336 local terms energy: -201.214591 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -487.766565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.144972 (E_RNA) where: Base-Base interactions energy: -315.979 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.396 local terms energy: -189.769629 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 18.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -489.731401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.731401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566542 (E_RNA) where: Base-Base interactions energy: -328.288 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.392 local terms energy: -175.886535 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 14.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -437.084985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.989460 (E_RNA) where: Base-Base interactions energy: -293.005 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.318 local terms energy: -160.666204 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 16.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -412.390209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.390209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.926684 (E_RNA) where: Base-Base interactions energy: -282.728 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.483 local terms energy: -157.715345 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 28.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -380.178331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.573122 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.902 local terms energy: -155.870594 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 21.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -371.903885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.171503 (E_RNA) where: Base-Base interactions energy: -235.457 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.049 local terms energy: -154.665609 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 18.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -318.257946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.257946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839139 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.522 local terms energy: -128.502669 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 20.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -316.291546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.401381 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.773 local terms energy: -138.037200 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 24.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -537.638680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640369 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -181.052 Base-Backbone interact. energy: -0.570 local terms energy: -193.404392 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -520.123429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.123429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821813 (E_RNA) where: Base-Base interactions energy: -348.457 where: short stacking energy: -181.170 Base-Backbone interact. energy: -0.428 local terms energy: -186.937128 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -464.183662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.183662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324764 (E_RNA) where: Base-Base interactions energy: -310.564 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.327 local terms energy: -168.434012 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 15.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -465.074082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.074082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.038764 (E_RNA) where: Base-Base interactions energy: -309.387 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.455 local terms energy: -174.197411 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 18.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -448.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.006776 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.842 local terms energy: -173.661084 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 18.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -414.997712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.997712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.432407 (E_RNA) where: Base-Base interactions energy: -273.610 where: short stacking energy: -123.414 Base-Backbone interact. energy: 0.687 local terms energy: -159.509280 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 17.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -373.609737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.748866 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.589 local terms energy: -159.696928 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 23.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -394.284783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.284783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.527504 (E_RNA) where: Base-Base interactions energy: -271.450 where: short stacking energy: -139.839 Base-Backbone interact. energy: 0.932 local terms energy: -159.009415 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 35.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -370.997870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.188628 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.407 local terms energy: -149.423977 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 24.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -271.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.471384 (E_RNA) where: Base-Base interactions energy: -184.966 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.135 local terms energy: -119.370174 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 33.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -538.095310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.095310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129676 (E_RNA) where: Base-Base interactions energy: -347.700 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.002 local terms energy: -200.428463 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -526.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255390 (E_RNA) where: Base-Base interactions energy: -348.619 where: short stacking energy: -186.011 Base-Backbone interact. energy: -1.320 local terms energy: -193.316834 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 16.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -499.764303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847532 (E_RNA) where: Base-Base interactions energy: -337.354 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.098 local terms energy: -179.395819 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 17.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -460.911834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.583556 (E_RNA) where: Base-Base interactions energy: -302.392 where: short stacking energy: -151.683 Base-Backbone interact. energy: -1.153 local terms energy: -181.039104 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 23.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -453.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.499491 (E_RNA) where: Base-Base interactions energy: -296.610 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.067 local terms energy: -173.822004 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -439.162899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.162899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.982310 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.899 local terms energy: -154.087275 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -385.568100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.720428 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.059 local terms energy: -151.600014 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 16.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -357.035867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.035867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.518994 (E_RNA) where: Base-Base interactions energy: -244.103 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.840 local terms energy: -140.576175 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 28.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -325.355225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.355225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.709185 (E_RNA) where: Base-Base interactions energy: -207.823 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.232 local terms energy: -143.654805 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 26.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -274.958276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.570160 (E_RNA) where: Base-Base interactions energy: -181.851 where: short stacking energy: -98.681 Base-Backbone interact. energy: -1.071 local terms energy: -125.648054 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 33.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -549.762244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053889 (E_RNA) where: Base-Base interactions energy: -374.059 where: short stacking energy: -204.489 Base-Backbone interact. energy: -0.019 local terms energy: -190.975624 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -532.379921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935573 (E_RNA) where: Base-Base interactions energy: -352.180 where: short stacking energy: -182.136 Base-Backbone interact. energy: -0.038 local terms energy: -193.717990 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -61.708 Dist. restrs. and SS energy: 13.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -496.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.282638 (E_RNA) where: Base-Base interactions energy: -330.738 where: short stacking energy: -149.753 Base-Backbone interact. energy: -1.082 local terms energy: -179.463266 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 14.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -472.679059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193157 (E_RNA) where: Base-Base interactions energy: -312.720 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.301 local terms energy: -177.172192 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 17.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -471.303581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.303581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943904 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.843 local terms energy: -174.611184 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -421.189043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964839 (E_RNA) where: Base-Base interactions energy: -279.016 where: short stacking energy: -140.945 Base-Backbone interact. energy: 0.260 local terms energy: -155.209616 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -391.441479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.441479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.248610 (E_RNA) where: Base-Base interactions energy: -242.238 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.055 local terms energy: -164.955819 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -335.114284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.114284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.586806 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -105.989 Base-Backbone interact. energy: 1.173 local terms energy: -133.373527 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 30.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -318.045120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.045120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.935094 (E_RNA) where: Base-Base interactions energy: -203.287 where: short stacking energy: -106.904 Base-Backbone interact. energy: -2.049 local terms energy: -136.599091 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 23.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -255.756512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.756512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.409022 (E_RNA) where: Base-Base interactions energy: -149.884 where: short stacking energy: -91.209 Base-Backbone interact. energy: -1.084 local terms energy: -135.441021 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 30.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -533.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131008 (E_RNA) where: Base-Base interactions energy: -352.431 where: short stacking energy: -177.873 Base-Backbone interact. energy: -0.029 local terms energy: -196.235666 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: 14.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -511.386734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288073 (E_RNA) where: Base-Base interactions energy: -331.333 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.264 local terms energy: -192.518367 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -505.368033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.368033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.399389 (E_RNA) where: Base-Base interactions energy: -335.082 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.018 local terms energy: -183.299723 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 13.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -486.334550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235283 (E_RNA) where: Base-Base interactions energy: -330.391 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.138 local terms energy: -170.707023 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 14.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -462.148778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.148778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621742 (E_RNA) where: Base-Base interactions energy: -309.071 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.142 local terms energy: -165.408074 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -435.099430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.326101 (E_RNA) where: Base-Base interactions energy: -287.783 where: short stacking energy: -157.895 Base-Backbone interact. energy: -1.912 local terms energy: -158.630486 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -388.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.367555 (E_RNA) where: Base-Base interactions energy: -255.038 where: short stacking energy: -118.632 Base-Backbone interact. energy: 0.009 local terms energy: -150.645459 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 14.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -314.450957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.450957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.187891 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -95.016 Base-Backbone interact. energy: -2.126 local terms energy: -115.850256 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 27.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -316.949482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.949482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.943405 (E_RNA) where: Base-Base interactions energy: -219.886 where: short stacking energy: -106.118 Base-Backbone interact. energy: 1.427 local terms energy: -126.483835 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 27.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -267.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.248043 (E_RNA) where: Base-Base interactions energy: -164.986 where: short stacking energy: -89.875 Base-Backbone interact. energy: -1.218 local terms energy: -130.043736 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 28.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -517.835410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983984 (E_RNA) where: Base-Base interactions energy: -337.392 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.696 local terms energy: -191.957038 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 12.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -526.850384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662981 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -176.360 Base-Backbone interact. energy: -1.395 local terms energy: -191.452145 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -499.896589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.896589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006743 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.268 local terms energy: -181.124084 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -481.099032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.657726 (E_RNA) where: Base-Base interactions energy: -320.941 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.011 local terms energy: -173.705756 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 13.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -479.226664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.226664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.805384 (E_RNA) where: Base-Base interactions energy: -311.194 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.009 local terms energy: -180.602299 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -427.736801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.736801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469266 (E_RNA) where: Base-Base interactions energy: -278.408 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.577 local terms energy: -162.483786 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 13.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -393.914299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.914299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.543125 (E_RNA) where: Base-Base interactions energy: -267.268 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.141 local terms energy: -144.134362 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 17.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -337.527152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.527152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.467644 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -100.788 Base-Backbone interact. energy: -2.317 local terms energy: -145.609156 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 24.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -303.166158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.166158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482887 (E_RNA) where: Base-Base interactions energy: -206.665 where: short stacking energy: -107.091 Base-Backbone interact. energy: -1.055 local terms energy: -130.763419 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 35.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -281.871511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.871511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.559803 (E_RNA) where: Base-Base interactions energy: -188.384 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.341 local terms energy: -120.835022 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 27.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -526.089531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967386 (E_RNA) where: Base-Base interactions energy: -348.109 where: short stacking energy: -175.481 Base-Backbone interact. energy: -1.016 local terms energy: -188.842378 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -511.270833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267447 (E_RNA) where: Base-Base interactions energy: -333.291 where: short stacking energy: -160.302 Base-Backbone interact. energy: 1.105 local terms energy: -194.081650 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -512.374165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.374165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.106228 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -182.647 Base-Backbone interact. energy: -1.313 local terms energy: -192.747547 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 15.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -479.391497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.391497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.397899 (E_RNA) where: Base-Base interactions energy: -321.068 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.003 local terms energy: -171.327492 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -463.507095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.507095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.696284 (E_RNA) where: Base-Base interactions energy: -302.447 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.234 local terms energy: -175.015830 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -398.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.528098 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.137 local terms energy: -163.376117 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 20.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -410.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220450 (E_RNA) where: Base-Base interactions energy: -277.533 where: short stacking energy: -136.754 Base-Backbone interact. energy: 1.707 local terms energy: -142.394069 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -341.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.184348 (E_RNA) where: Base-Base interactions energy: -223.740 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.276 local terms energy: -136.168567 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 18.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -294.809184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.809184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595169 (E_RNA) where: Base-Base interactions energy: -192.949 where: short stacking energy: -88.146 Base-Backbone interact. energy: -1.197 local terms energy: -132.449072 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 31.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -282.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.536433 (E_RNA) where: Base-Base interactions energy: -183.093 where: short stacking energy: -86.280 Base-Backbone interact. energy: -1.243 local terms energy: -124.200272 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 25.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -523.429052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.429052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258052 (E_RNA) where: Base-Base interactions energy: -342.001 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.038 local terms energy: -196.219061 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 14.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -517.241728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.676367 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.676 local terms energy: -192.488147 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -512.252022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509240 (E_RNA) where: Base-Base interactions energy: -327.312 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.102 local terms energy: -200.095693 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 15.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -506.900438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.900438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.503696 (E_RNA) where: Base-Base interactions energy: -343.518 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.007 local terms energy: -183.544454 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 18.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -462.237795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.237795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852474 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.831 local terms energy: -160.535713 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -397.170909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.170909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.963212 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.861 local terms energy: -154.284609 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -380.442378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.661327 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.618 local terms energy: -146.863377 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 22.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -378.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197112 (E_RNA) where: Base-Base interactions energy: -256.532 where: short stacking energy: -135.156 Base-Backbone interact. energy: 0.107 local terms energy: -152.811007 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 30.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -339.508423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.508423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.707863 (E_RNA) where: Base-Base interactions energy: -233.697 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.312 local terms energy: -132.706305 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 25.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -290.395378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.395378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.165692 (E_RNA) where: Base-Base interactions energy: -206.967 where: short stacking energy: -87.837 Base-Backbone interact. energy: -1.091 local terms energy: -112.107410 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 29.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -525.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784134 (E_RNA) where: Base-Base interactions energy: -340.941 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.814 local terms energy: -201.028720 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 17.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -526.908037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.908037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.437151 (E_RNA) where: Base-Base interactions energy: -348.320 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.297 local terms energy: -190.819932 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -494.854423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.854423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.967323 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.002 local terms energy: -186.692293 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 13.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -497.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.201568 (E_RNA) where: Base-Base interactions energy: -333.166 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.317 local terms energy: -179.782016 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 14.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -465.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448599 (E_RNA) where: Base-Base interactions energy: -307.478 where: short stacking energy: -147.131 Base-Backbone interact. energy: -1.205 local terms energy: -174.765710 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 17.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -413.253085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.253085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.268011 (E_RNA) where: Base-Base interactions energy: -276.604 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.467 local terms energy: -154.197297 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 18.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -370.839520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.839520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.745816 (E_RNA) where: Base-Base interactions energy: -246.121 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.206 local terms energy: -150.418207 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 25.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -348.453760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.453760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.099239 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.273 local terms energy: -145.350891 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 26.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -378.107402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.107402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.261284 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -114.163 Base-Backbone interact. energy: -1.259 local terms energy: -164.194675 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 26.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -288.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.306637 (E_RNA) where: Base-Base interactions energy: -185.652 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.177 local terms energy: -131.477233 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 28.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -549.727964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131527 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -181.629 Base-Backbone interact. energy: -0.787 local terms energy: -204.309459 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -507.264874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.264874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.961518 (E_RNA) where: Base-Base interactions energy: -330.775 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.027 local terms energy: -195.159056 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 18.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -512.410815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.700902 (E_RNA) where: Base-Base interactions energy: -349.634 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.029 local terms energy: -178.037585 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -471.334956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.334956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.879036 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.263 local terms energy: -180.136235 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 18.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -449.719670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.719670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287163 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.714 local terms energy: -161.583411 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 14.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -450.858942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.229083 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -154.455 Base-Backbone interact. energy: -1.384 local terms energy: -178.864221 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 18.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -369.489492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.326934 (E_RNA) where: Base-Base interactions energy: -239.600 where: short stacking energy: -110.033 Base-Backbone interact. energy: 2.248 local terms energy: -156.974718 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 24.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -349.732840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.732840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.486928 (E_RNA) where: Base-Base interactions energy: -222.892 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.787 local terms energy: -147.808208 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 21.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -363.486876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.486876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.348456 (E_RNA) where: Base-Base interactions energy: -226.676 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.125 local terms energy: -158.547370 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 21.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -272.084891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.084891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.960382 (E_RNA) where: Base-Base interactions energy: -178.198 where: short stacking energy: -88.939 Base-Backbone interact. energy: 0.211 local terms energy: -119.974335 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 25.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -543.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783354 (E_RNA) where: Base-Base interactions energy: -363.625 where: short stacking energy: -183.910 Base-Backbone interact. energy: -0.163 local terms energy: -193.995157 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 14.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -500.515967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.515967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995367 (E_RNA) where: Base-Base interactions energy: -327.786 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.104 local terms energy: -191.105614 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 18.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -513.777352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.777352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.118036 (E_RNA) where: Base-Base interactions energy: -341.871 where: short stacking energy: -167.118 Base-Backbone interact. energy: 2.205 local terms energy: -194.690537 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 20.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -480.561507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.463139 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.295 local terms energy: -162.049698 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 15.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -455.049276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.049276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.989327 (E_RNA) where: Base-Base interactions energy: -302.213 where: short stacking energy: -152.307 Base-Backbone interact. energy: 0.563 local terms energy: -167.338450 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -449.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496598 (E_RNA) where: Base-Base interactions energy: -295.617 where: short stacking energy: -164.209 Base-Backbone interact. energy: 1.515 local terms energy: -170.394638 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 15.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -382.062416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.062416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.552634 (E_RNA) where: Base-Base interactions energy: -251.598 where: short stacking energy: -106.787 Base-Backbone interact. energy: 1.107 local terms energy: -157.062452 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 25.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -355.492509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.492509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013334 (E_RNA) where: Base-Base interactions energy: -252.030 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.812 local terms energy: -133.171048 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 30.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -349.274651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.274651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148867 (E_RNA) where: Base-Base interactions energy: -221.420 where: short stacking energy: -107.945 Base-Backbone interact. energy: -0.943 local terms energy: -151.785851 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 24.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -290.858484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.858484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.481615 (E_RNA) where: Base-Base interactions energy: -197.081 where: short stacking energy: -107.331 Base-Backbone interact. energy: 2.434 local terms energy: -123.833916 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 27.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -532.374035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.374035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904118 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.040 local terms energy: -198.560556 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 14.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -518.273039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899607 (E_RNA) where: Base-Base interactions energy: -342.696 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.532 local terms energy: -193.672203 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 18.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -494.161950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410918 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.054 local terms energy: -185.738491 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 18.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -486.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.117198 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.301 local terms energy: -172.928889 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 14.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -477.193011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.730112 (E_RNA) where: Base-Base interactions energy: -319.812 where: short stacking energy: -168.280 Base-Backbone interact. energy: 0.239 local terms energy: -172.156708 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -428.331718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.331718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.575864 (E_RNA) where: Base-Base interactions energy: -285.605 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.473 local terms energy: -157.497146 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 16.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -386.257872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780618 (E_RNA) where: Base-Base interactions energy: -259.400 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.828 local terms energy: -148.553051 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 22.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -334.931030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.931030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.576634 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.853 local terms energy: -135.059738 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 24.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -366.197702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.197702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.648548 (E_RNA) where: Base-Base interactions energy: -245.133 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.624 local terms energy: -147.891395 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 27.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -322.527305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.527305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297415 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.352 local terms energy: -131.065352 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 20.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -536.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708181 (E_RNA) where: Base-Base interactions energy: -350.855 where: short stacking energy: -178.797 Base-Backbone interact. energy: 0.076 local terms energy: -197.928958 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -500.584239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.584239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.262945 (E_RNA) where: Base-Base interactions energy: -332.300 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.204 local terms energy: -185.758840 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 17.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -488.145871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.366143 (E_RNA) where: Base-Base interactions energy: -337.174 where: short stacking energy: -176.618 Base-Backbone interact. energy: -1.253 local terms energy: -165.938801 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 16.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -503.219213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.219213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658883 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.569 local terms energy: -190.261847 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 15.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -498.633513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.633513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108923 (E_RNA) where: Base-Base interactions energy: -340.011 where: short stacking energy: -179.564 Base-Backbone interact. energy: -0.792 local terms energy: -173.305543 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 15.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -386.536568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.672790 (E_RNA) where: Base-Base interactions energy: -273.551 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.296 local terms energy: -140.215739 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 27.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -405.993827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.993827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.248433 (E_RNA) where: Base-Base interactions energy: -268.444 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.202 local terms energy: -150.602735 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 13.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -381.689454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.296748 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.454 local terms energy: -147.087291 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 27.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -324.873233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.873233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.672112 (E_RNA) where: Base-Base interactions energy: -206.397 where: short stacking energy: -86.915 Base-Backbone interact. energy: 0.010 local terms energy: -149.284908 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 30.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -298.337204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.337204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.974935 (E_RNA) where: Base-Base interactions energy: -185.723 where: short stacking energy: -97.261 Base-Backbone interact. energy: -0.334 local terms energy: -144.917759 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 32.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -544.940889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.940889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058084 (E_RNA) where: Base-Base interactions energy: -347.153 where: short stacking energy: -175.588 Base-Backbone interact. energy: -1.765 local terms energy: -208.140465 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -512.843771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919995 (E_RNA) where: Base-Base interactions energy: -337.762 where: short stacking energy: -178.986 Base-Backbone interact. energy: -0.481 local terms energy: -191.676107 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 17.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -527.456135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763998 (E_RNA) where: Base-Base interactions energy: -338.673 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.911 local terms energy: -201.179436 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 13.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -506.593541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.593541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.608557 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.147 local terms energy: -181.010308 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 21.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -481.854163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.854163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529803 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.001 local terms energy: -177.859545 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 15.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -400.744113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.744113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.097509 (E_RNA) where: Base-Base interactions energy: -270.936 where: short stacking energy: -140.552 Base-Backbone interact. energy: 0.041 local terms energy: -151.201844 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 21.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -399.406725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.406725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.017289 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -133.281 Base-Backbone interact. energy: -1.037 local terms energy: -158.071533 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 23.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -372.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.283750 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.979 local terms energy: -142.603468 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 23.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -341.247475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.684121 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.996 local terms energy: -132.106369 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 21.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -307.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.303856 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.475 local terms energy: -126.388265 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 24.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -537.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.551438 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -187.403 Base-Backbone interact. energy: 1.080 local terms energy: -191.023857 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -524.748578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.748578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259801 (E_RNA) where: Base-Base interactions energy: -350.390 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.732 local terms energy: -190.137603 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 16.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -518.753288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.971348 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.012 local terms energy: -192.257023 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 13.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -488.694627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.694627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436956 (E_RNA) where: Base-Base interactions energy: -318.146 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.055 local terms energy: -187.235775 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 16.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -493.079134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.450528 (E_RNA) where: Base-Base interactions energy: -333.438 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.442 local terms energy: -177.571115 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 18.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -407.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.777580 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.209 local terms energy: -149.569230 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 13.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -400.250509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.250509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379288 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.994 local terms energy: -155.466215 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 27.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -383.327935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.327935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228325 (E_RNA) where: Base-Base interactions energy: -248.966 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.818 local terms energy: -159.444685 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 25.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -340.750237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.750237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.142840 (E_RNA) where: Base-Base interactions energy: -224.415 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.061 local terms energy: -137.666733 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 21.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -313.453612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.453612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864195 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -99.418 Base-Backbone interact. energy: 0.338 local terms energy: -143.116802 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 24.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -525.168519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.168519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.338987 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -178.901 Base-Backbone interact. energy: -0.014 local terms energy: -201.543072 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 13.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -514.661259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.408150 (E_RNA) where: Base-Base interactions energy: -346.125 where: short stacking energy: -173.136 Base-Backbone interact. energy: 0.247 local terms energy: -185.530422 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 16.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -513.569433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.569433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486200 (E_RNA) where: Base-Base interactions energy: -336.128 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.005 local terms energy: -192.353247 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -461.010160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.821142 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.675 local terms energy: -170.262206 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 17.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -488.920849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880935 (E_RNA) where: Base-Base interactions energy: -323.398 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.399 local terms energy: -180.083667 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 14.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -432.076167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.076167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.905204 (E_RNA) where: Base-Base interactions energy: -306.605 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.142 local terms energy: -140.158646 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 14.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -398.502789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.613293 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.130 local terms energy: -151.716381 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 19.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -382.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.389406 (E_RNA) where: Base-Base interactions energy: -249.352 where: short stacking energy: -117.109 Base-Backbone interact. energy: -1.280 local terms energy: -146.757566 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 15.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -327.458610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.458610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.060804 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.041 local terms energy: -147.651079 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 26.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -316.778509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.778509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880178 (E_RNA) where: Base-Base interactions energy: -224.394 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.895 local terms energy: -122.422853 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 29.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -540.887308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.071366 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.787 local terms energy: -198.273881 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 14.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -529.665726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.665726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999120 (E_RNA) where: Base-Base interactions energy: -348.975 where: short stacking energy: -181.875 Base-Backbone interact. energy: -1.130 local terms energy: -190.893381 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 11.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -497.395522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.395522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910056 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.013 local terms energy: -171.840330 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 16.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -495.368868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.046193 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.032 local terms energy: -167.499430 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 17.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -461.554108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823556 (E_RNA) where: Base-Base interactions energy: -316.895 where: short stacking energy: -157.198 Base-Backbone interact. energy: 2.239 local terms energy: -165.167232 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 18.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -406.314289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.314289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.569209 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -131.185 Base-Backbone interact. energy: 2.395 local terms energy: -165.952269 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 26.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -430.936103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.936103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.070171 (E_RNA) where: Base-Base interactions energy: -290.408 where: short stacking energy: -140.257 Base-Backbone interact. energy: -0.159 local terms energy: -152.503811 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -389.015265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.015265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.060862 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.086 local terms energy: -145.896563 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -348.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.780819 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.403 local terms energy: -146.475327 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 27.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -299.852435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.852435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.739305 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.923 local terms energy: -114.149661 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: 2.032 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 35.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -543.135623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.135623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915528 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -183.787 Base-Backbone interact. energy: -0.428 local terms energy: -204.426124 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 14.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -519.981609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712076 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.007 local terms energy: -189.727883 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -519.401988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042776 (E_RNA) where: Base-Base interactions energy: -355.123 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.023 local terms energy: -174.896631 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -474.169749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798687 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -151.589 Base-Backbone interact. energy: 0.430 local terms energy: -173.570500 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -464.589025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.589025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326387 (E_RNA) where: Base-Base interactions energy: -318.229 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.757 local terms energy: -164.340391 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 18.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -436.992027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.992027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.437223 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -147.994 Base-Backbone interact. energy: -1.296 local terms energy: -162.454328 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 19.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -420.690191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.690191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.190625 (E_RNA) where: Base-Base interactions energy: -279.103 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.956 local terms energy: -158.131404 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 17.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -370.221151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.221151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.086297 (E_RNA) where: Base-Base interactions energy: -233.557 where: short stacking energy: -108.433 Base-Backbone interact. energy: -0.376 local terms energy: -155.153673 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 18.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -308.496275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.496275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.451737 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -99.216 Base-Backbone interact. energy: 0.143 local terms energy: -124.384767 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 27.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -335.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.683875 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.452 local terms energy: -142.103944 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 26.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -546.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.245126 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -191.893 Base-Backbone interact. energy: -0.115 local terms energy: -200.771367 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: 12.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -521.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599650 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.007 local terms energy: -187.077191 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 13.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -533.090813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412469 (E_RNA) where: Base-Base interactions energy: -354.357 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.018 local terms energy: -194.227576 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 15.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -471.620231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295160 (E_RNA) where: Base-Base interactions energy: -318.026 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.323 local terms energy: -164.947066 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -473.541384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.541384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.848296 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -160.344 Base-Backbone interact. energy: 0.827 local terms energy: -168.572374 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 24.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -408.122811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.130040 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -128.724 Base-Backbone interact. energy: -1.421 local terms energy: -147.609685 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -390.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.043983 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.232 local terms energy: -145.593656 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 20.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -349.193157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.193157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.628819 (E_RNA) where: Base-Base interactions energy: -227.862 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.748 local terms energy: -142.018385 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 21.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -333.275862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.275862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.897472 (E_RNA) where: Base-Base interactions energy: -217.831 where: short stacking energy: -115.779 Base-Backbone interact. energy: 2.398 local terms energy: -146.464357 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 28.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -325.681809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.681809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.632448 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -116.930 Base-Backbone interact. energy: -1.335 local terms energy: -129.750846 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 23.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -534.565640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937105 (E_RNA) where: Base-Base interactions energy: -358.210 where: short stacking energy: -189.332 Base-Backbone interact. energy: -0.855 local terms energy: -188.871509 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 13.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -524.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894957 (E_RNA) where: Base-Base interactions energy: -355.965 where: short stacking energy: -181.528 Base-Backbone interact. energy: -0.191 local terms energy: -185.738997 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: 17.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -526.313652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602229 (E_RNA) where: Base-Base interactions energy: -345.180 where: short stacking energy: -184.910 Base-Backbone interact. energy: -0.005 local terms energy: -194.417705 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 13.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -488.817045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.817045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.907085 (E_RNA) where: Base-Base interactions energy: -333.789 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.845 local terms energy: -170.272856 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -479.807040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.807040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241511 (E_RNA) where: Base-Base interactions energy: -310.741 where: short stacking energy: -164.890 Base-Backbone interact. energy: 1.774 local terms energy: -185.274329 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 14.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -398.216728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.740326 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -136.302 Base-Backbone interact. energy: 1.023 local terms energy: -152.112462 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 20.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -397.642633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.642633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.470599 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.071 local terms energy: -156.764511 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 17.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -349.186461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.186461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.351916 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.059 local terms energy: -147.107942 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 25.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -327.341191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.079211 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.446 local terms energy: -139.225427 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 21.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -324.735363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068207 (E_RNA) where: Base-Base interactions energy: -218.706 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.582 local terms energy: -130.780120 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 25.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -532.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571187 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -185.040 Base-Backbone interact. energy: -1.416 local terms energy: -191.320930 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 17.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -525.241662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966899 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.659 local terms energy: -185.158602 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 15.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -520.305612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248097 (E_RNA) where: Base-Base interactions energy: -351.317 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.642 local terms energy: -186.289139 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 17.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -473.885856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.106175 (E_RNA) where: Base-Base interactions energy: -313.910 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.063 local terms energy: -181.133511 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 21.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -451.577017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.577017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.901364 (E_RNA) where: Base-Base interactions energy: -298.421 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.356 local terms energy: -175.124026 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 22.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -419.089803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.089803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179391 (E_RNA) where: Base-Base interactions energy: -284.634 where: short stacking energy: -123.671 Base-Backbone interact. energy: -1.125 local terms energy: -155.420359 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 22.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -402.620232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.620232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.657195 (E_RNA) where: Base-Base interactions energy: -256.524 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.776 local terms energy: -167.356921 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 22.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -359.089366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.089366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.916376 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -118.072 Base-Backbone interact. energy: -1.041 local terms energy: -139.885509 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 22.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -324.816504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.816504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.837613 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -106.093 Base-Backbone interact. energy: -1.008 local terms energy: -144.254784 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 24.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -305.242376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.242376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929498 (E_RNA) where: Base-Base interactions energy: -218.871 where: short stacking energy: -101.267 Base-Backbone interact. energy: 0.128 local terms energy: -119.186978 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 32.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -539.938047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651937 (E_RNA) where: Base-Base interactions energy: -357.336 where: short stacking energy: -189.937 Base-Backbone interact. energy: -0.073 local terms energy: -196.243070 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 13.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -534.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807633 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -178.811 Base-Backbone interact. energy: -0.027 local terms energy: -201.353825 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 17.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -505.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237132 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.931 local terms energy: -184.684780 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 18.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -515.108210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367799 (E_RNA) where: Base-Base interactions energy: -339.553 where: short stacking energy: -165.593 Base-Backbone interact. energy: 0.976 local terms energy: -192.790325 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 16.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -452.833124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.788181 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.019 local terms energy: -171.395322 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 19.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -391.438884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.438884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.740149 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.335 local terms energy: -150.280886 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -393.848554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.848554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.354131 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -120.083 Base-Backbone interact. energy: 0.133 local terms energy: -158.752212 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 20.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -379.462723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.306950 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -129.133 Base-Backbone interact. energy: -1.966 local terms energy: -140.702311 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -330.299190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.299190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.587987 (E_RNA) where: Base-Base interactions energy: -215.259 where: short stacking energy: -106.340 Base-Backbone interact. energy: 2.225 local terms energy: -134.554074 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 17.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -301.413207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.413207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.448276 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -90.904 Base-Backbone interact. energy: -1.098 local terms energy: -134.267914 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 24.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -552.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407302 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -184.046 Base-Backbone interact. energy: -0.018 local terms energy: -198.271286 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -517.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.666278 (E_RNA) where: Base-Base interactions energy: -336.685 where: short stacking energy: -183.699 Base-Backbone interact. energy: 0.076 local terms energy: -197.057124 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 16.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -509.798842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.372914 (E_RNA) where: Base-Base interactions energy: -340.329 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.642 local terms energy: -183.401780 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 14.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -507.901844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.876065 (E_RNA) where: Base-Base interactions energy: -331.790 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.011 local terms energy: -188.074734 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 11.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -460.528669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.528669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.479116 (E_RNA) where: Base-Base interactions energy: -306.261 where: short stacking energy: -136.361 Base-Backbone interact. energy: -1.056 local terms energy: -171.161967 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 17.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -423.362197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.362197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.037693 (E_RNA) where: Base-Base interactions energy: -295.845 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.436 local terms energy: -142.756636 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 15.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -377.140249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.140249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.061281 (E_RNA) where: Base-Base interactions energy: -247.858 where: short stacking energy: -116.589 Base-Backbone interact. energy: -1.085 local terms energy: -154.118954 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 25.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -387.171275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.171275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.945416 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -121.809 Base-Backbone interact. energy: 0.032 local terms energy: -151.734370 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 21.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -348.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113818 (E_RNA) where: Base-Base interactions energy: -231.782 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.103 local terms energy: -140.118333 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 22.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -301.552350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.145618 (E_RNA) where: Base-Base interactions energy: -190.486 where: short stacking energy: -87.598 Base-Backbone interact. energy: -1.333 local terms energy: -135.326302 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 25.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -551.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554950 (E_RNA) where: Base-Base interactions energy: -357.245 where: short stacking energy: -187.663 Base-Backbone interact. energy: -0.707 local terms energy: -201.603187 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -520.488597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.009140 (E_RNA) where: Base-Base interactions energy: -350.197 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.301 local terms energy: -188.510993 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 18.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -523.427741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.427741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271274 (E_RNA) where: Base-Base interactions energy: -344.673 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.294 local terms energy: -194.304149 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 15.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -483.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457319 (E_RNA) where: Base-Base interactions energy: -327.113 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.764 local terms energy: -172.579803 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 16.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -434.759875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.759875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.383541 (E_RNA) where: Base-Base interactions energy: -296.149 where: short stacking energy: -123.080 Base-Backbone interact. energy: -1.260 local terms energy: -154.974693 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 17.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -444.919104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.919104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.391117 (E_RNA) where: Base-Base interactions energy: -291.232 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.994 local terms energy: -174.165338 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 21.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -406.886893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.886893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.627301 (E_RNA) where: Base-Base interactions energy: -274.138 where: short stacking energy: -130.311 Base-Backbone interact. energy: 0.806 local terms energy: -155.295140 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 21.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -373.914314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.914314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.920499 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.787 local terms energy: -143.919792 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -332.861619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.930317 (E_RNA) where: Base-Base interactions energy: -229.623 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.344 local terms energy: -129.963712 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 27.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -304.082826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.082826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.513780 (E_RNA) where: Base-Base interactions energy: -217.956 where: short stacking energy: -103.219 Base-Backbone interact. energy: 0.700 local terms energy: -115.257583 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 28.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -539.885786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744443 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -179.672 Base-Backbone interact. energy: -0.033 local terms energy: -198.952272 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -503.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.265823 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -160.604 Base-Backbone interact. energy: 0.294 local terms energy: -188.373811 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 16.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -512.442358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.442358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328901 (E_RNA) where: Base-Base interactions energy: -333.600 where: short stacking energy: -168.480 Base-Backbone interact. energy: 1.515 local terms energy: -196.244182 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 15.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -462.406346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.406346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.238439 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -149.595 Base-Backbone interact. energy: 3.570 local terms energy: -156.668318 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 13.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -453.919830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.919830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.790929 (E_RNA) where: Base-Base interactions energy: -291.715 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.428 local terms energy: -175.648203 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 13.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -439.941569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.941569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.396563 (E_RNA) where: Base-Base interactions energy: -305.931 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.317 local terms energy: -163.051629 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 28.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -423.125774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.125774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.315352 (E_RNA) where: Base-Base interactions energy: -287.031 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.305 local terms energy: -157.978738 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 22.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -373.370886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.370886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292631 (E_RNA) where: Base-Base interactions energy: -257.267 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.310 local terms energy: -131.715505 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 15.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -323.088663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.088663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057163 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.609 local terms energy: -111.721546 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 28.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -293.119021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.119021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.330091 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -99.674 Base-Backbone interact. energy: 0.479 local terms energy: -113.493888 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 32.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -524.303255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961117 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.009 local terms energy: -180.860731 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -527.641311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460041 (E_RNA) where: Base-Base interactions energy: -356.729 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.829 local terms energy: -186.902213 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 16.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -508.972549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.972549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029966 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.001 local terms energy: -193.435591 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -443.319732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.319732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.950635 (E_RNA) where: Base-Base interactions energy: -295.061 where: short stacking energy: -137.340 Base-Backbone interact. energy: 1.651 local terms energy: -169.540714 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 19.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -473.470787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.470787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.873682 (E_RNA) where: Base-Base interactions energy: -304.193 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.404 local terms energy: -182.276314 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -440.196323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.147898 (E_RNA) where: Base-Base interactions energy: -285.769 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.603 local terms energy: -171.775810 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 17.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -407.778412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.778412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.180833 (E_RNA) where: Base-Base interactions energy: -280.146 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.218 local terms energy: -156.817488 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 29.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -373.570045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.570045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.455332 (E_RNA) where: Base-Base interactions energy: -248.328 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.285 local terms energy: -146.843211 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 21.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -349.242194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.827213 (E_RNA) where: Base-Base interactions energy: -224.913 where: short stacking energy: -115.150 Base-Backbone interact. energy: -1.141 local terms energy: -149.772349 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 26.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -268.930982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.930982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487854 (E_RNA) where: Base-Base interactions energy: -177.035 where: short stacking energy: -90.251 Base-Backbone interact. energy: -1.599 local terms energy: -124.853272 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 34.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -532.726856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.411294 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.003 local terms energy: -204.491876 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -516.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.948771 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.109 local terms energy: -189.132592 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -515.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735729 (E_RNA) where: Base-Base interactions energy: -340.803 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.409 local terms energy: -192.524133 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 18.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -476.553085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.553085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.665720 (E_RNA) where: Base-Base interactions energy: -306.948 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.824 local terms energy: -184.893483 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 16.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -430.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.064706 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.923 local terms energy: -141.798535 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 16.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -442.081851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.081851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238321 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -138.875 Base-Backbone interact. energy: -0.989 local terms energy: -152.794913 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 19.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -389.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.530518 (E_RNA) where: Base-Base interactions energy: -257.870 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.510 local terms energy: -158.150564 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 27.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -361.642214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.642214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.930688 (E_RNA) where: Base-Base interactions energy: -260.852 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.414 local terms energy: -129.719477 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 29.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -295.756504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.756504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.695534 (E_RNA) where: Base-Base interactions energy: -178.698 where: short stacking energy: -94.919 Base-Backbone interact. energy: -1.326 local terms energy: -137.671846 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -285.348448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.348448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136635 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.321 local terms energy: -125.383637 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 30.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -539.003214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726728 (E_RNA) where: Base-Base interactions energy: -356.829 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.049 local terms energy: -193.848877 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -517.241665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.825467 (E_RNA) where: Base-Base interactions energy: -339.992 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.273 local terms energy: -193.024368 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -503.025913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.090687 (E_RNA) where: Base-Base interactions energy: -329.515 where: short stacking energy: -168.189 Base-Backbone interact. energy: -1.447 local terms energy: -186.128759 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 14.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -504.207801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.488321 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.482 local terms energy: -185.930772 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 15.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -450.562714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.562714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147938 (E_RNA) where: Base-Base interactions energy: -293.046 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.392 local terms energy: -168.709219 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -393.051853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.051853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.998353 (E_RNA) where: Base-Base interactions energy: -255.569 where: short stacking energy: -130.531 Base-Backbone interact. energy: 0.663 local terms energy: -160.092219 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 21.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -405.229415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.229415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.238238 (E_RNA) where: Base-Base interactions energy: -278.396 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.214 local terms energy: -148.628236 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 22.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -370.838856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.838856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.306504 (E_RNA) where: Base-Base interactions energy: -228.543 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.270 local terms energy: -158.493066 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 16.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -303.804995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.815577 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -96.958 Base-Backbone interact. energy: 0.085 local terms energy: -141.851265 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 37.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -312.316767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.316767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.064380 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.735 local terms energy: -125.041632 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 33.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -543.547880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869587 (E_RNA) where: Base-Base interactions energy: -350.472 where: short stacking energy: -188.813 Base-Backbone interact. energy: -1.080 local terms energy: -204.317719 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 12.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -532.803907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.803907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.524610 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -181.496 Base-Backbone interact. energy: -0.048 local terms energy: -200.810556 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -513.918497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843612 (E_RNA) where: Base-Base interactions energy: -337.378 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.569 local terms energy: -186.896629 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -471.059838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.059838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744517 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -150.463 Base-Backbone interact. energy: -1.404 local terms energy: -175.034517 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 16.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -484.658062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.658062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267274 (E_RNA) where: Base-Base interactions energy: -316.790 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.004 local terms energy: -187.982866 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -418.185942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.185942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.280069 (E_RNA) where: Base-Base interactions energy: -285.824 where: short stacking energy: -138.124 Base-Backbone interact. energy: 0.703 local terms energy: -158.159220 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 25.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -403.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.070808 (E_RNA) where: Base-Base interactions energy: -270.866 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.188 local terms energy: -157.015914 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 24.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -382.515065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.200884 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -136.793 Base-Backbone interact. energy: -1.748 local terms energy: -143.170177 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 21.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -307.248701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.248701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.584740 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -105.163 Base-Backbone interact. energy: 0.788 local terms energy: -109.733194 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 28.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -300.774371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.774371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.399290 (E_RNA) where: Base-Base interactions energy: -209.479 where: short stacking energy: -94.900 Base-Backbone interact. energy: 0.498 local terms energy: -120.417683 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 28.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -548.114572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064657 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -181.078 Base-Backbone interact. energy: -0.840 local terms energy: -195.931961 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -529.938502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912111 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.013 local terms energy: -194.227042 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -471.184981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.184981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.105621 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.168 local terms energy: -176.030299 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 19.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -504.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.349579 (E_RNA) where: Base-Base interactions energy: -336.309 where: short stacking energy: -179.624 Base-Backbone interact. energy: -0.372 local terms energy: -181.667756 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -461.509500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.973819 (E_RNA) where: Base-Base interactions energy: -302.549 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.962 local terms energy: -176.462377 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 18.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -420.876086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.876086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.819934 (E_RNA) where: Base-Base interactions energy: -283.457 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.325 local terms energy: -159.037556 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 21.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -378.896893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.180520 (E_RNA) where: Base-Base interactions energy: -252.205 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.924 local terms energy: -152.052011 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 26.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -382.190315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.190315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.966132 (E_RNA) where: Base-Base interactions energy: -245.319 where: short stacking energy: -109.884 Base-Backbone interact. energy: 1.070 local terms energy: -161.716710 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 23.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -310.294610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.294610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.299079 (E_RNA) where: Base-Base interactions energy: -202.618 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.180 local terms energy: -138.500757 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 31.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -295.373096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.373096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.378001 (E_RNA) where: Base-Base interactions energy: -197.464 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.446 local terms energy: -144.467422 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 47.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -547.724510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774779 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.655 local terms energy: -198.730790 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -536.678910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.678910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848323 (E_RNA) where: Base-Base interactions energy: -363.975 where: short stacking energy: -187.598 Base-Backbone interact. energy: -0.009 local terms energy: -188.864097 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -466.790249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.927469 (E_RNA) where: Base-Base interactions energy: -312.395 where: short stacking energy: -143.818 Base-Backbone interact. energy: -1.122 local terms energy: -172.410532 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 19.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -520.771402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.771402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894208 (E_RNA) where: Base-Base interactions energy: -338.718 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.150 local terms energy: -193.026844 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -463.316063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.316063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.145821 (E_RNA) where: Base-Base interactions energy: -295.947 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.384 local terms energy: -176.814431 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -431.316072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.316072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.937216 (E_RNA) where: Base-Base interactions energy: -294.095 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.709 local terms energy: -159.133884 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 22.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -406.625810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.625810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.223190 (E_RNA) where: Base-Base interactions energy: -284.384 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.063 local terms energy: -142.776852 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 20.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -375.674308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.674308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.278567 (E_RNA) where: Base-Base interactions energy: -248.012 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.356 local terms energy: -146.910474 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -332.391986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.391986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.838773 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -113.041 Base-Backbone interact. energy: 2.339 local terms energy: -141.555006 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 24.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -297.586451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.955128 (E_RNA) where: Base-Base interactions energy: -218.105 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.953 local terms energy: -106.897051 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 28.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -521.256013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953239 (E_RNA) where: Base-Base interactions energy: -345.931 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.715 local terms energy: -195.306553 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 20.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -523.929647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.929647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820192 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -182.687 Base-Backbone interact. energy: -1.033 local terms energy: -185.229031 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 10.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -526.462711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640601 (E_RNA) where: Base-Base interactions energy: -352.182 where: short stacking energy: -180.929 Base-Backbone interact. energy: -0.912 local terms energy: -186.546880 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 13.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -478.844512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838170 (E_RNA) where: Base-Base interactions energy: -330.608 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.173 local terms energy: -163.057908 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -482.313008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.313008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915228 (E_RNA) where: Base-Base interactions energy: -311.549 where: short stacking energy: -158.509 Base-Backbone interact. energy: -1.403 local terms energy: -182.963438 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 13.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -441.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754317 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.662 local terms energy: -174.052108 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 22.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -393.971436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.971436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.511141 (E_RNA) where: Base-Base interactions energy: -261.271 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.977 local terms energy: -151.263337 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 19.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -383.610573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.610573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.196704 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.835 local terms energy: -146.350842 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 24.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -339.342661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.866370 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.641 local terms energy: -140.706691 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 26.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -341.436334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.436334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.172485 (E_RNA) where: Base-Base interactions energy: -229.265 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.107 local terms energy: -133.800417 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 21.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -521.612186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.612186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205001 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -188.061 Base-Backbone interact. energy: -0.100 local terms energy: -184.114928 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 16.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -512.412663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.412663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961467 (E_RNA) where: Base-Base interactions energy: -329.069 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.197 local terms energy: -197.694954 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -518.533176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.533176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699498 (E_RNA) where: Base-Base interactions energy: -332.046 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.786 local terms energy: -195.867645 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -464.949262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.949262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.714717 (E_RNA) where: Base-Base interactions energy: -292.894 where: short stacking energy: -159.631 Base-Backbone interact. energy: 1.789 local terms energy: -189.608991 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 15.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -445.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.193565 (E_RNA) where: Base-Base interactions energy: -283.777 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.319 local terms energy: -178.097677 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 16.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -421.299861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.299861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.959584 (E_RNA) where: Base-Base interactions energy: -276.598 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.444 local terms energy: -168.918003 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 24.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -398.329195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.957194 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.530 local terms energy: -146.930924 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 18.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -389.049417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.936260 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.286 local terms energy: -148.902379 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 20.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -310.178843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.178843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.013648 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -102.389 Base-Backbone interact. energy: -1.100 local terms energy: -135.833441 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 31.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -312.978846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.978846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.157151 (E_RNA) where: Base-Base interactions energy: -214.690 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.404 local terms energy: -123.063256 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 25.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -538.680848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.006071 (E_RNA) where: Base-Base interactions energy: -351.180 where: short stacking energy: -194.624 Base-Backbone interact. energy: -0.293 local terms energy: -199.533422 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -522.978735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384110 (E_RNA) where: Base-Base interactions energy: -344.278 where: short stacking energy: -178.105 Base-Backbone interact. energy: -0.019 local terms energy: -198.087511 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 19.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -526.966471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.966471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655452 (E_RNA) where: Base-Base interactions energy: -356.180 where: short stacking energy: -186.532 Base-Backbone interact. energy: -0.074 local terms energy: -185.401220 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 14.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -472.568397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906195 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -148.640 Base-Backbone interact. energy: 0.014 local terms energy: -182.796308 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -443.879223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.879223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943027 (E_RNA) where: Base-Base interactions energy: -306.847 where: short stacking energy: -157.460 Base-Backbone interact. energy: -1.304 local terms energy: -158.792521 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 23.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -434.738806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.738806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.865505 (E_RNA) where: Base-Base interactions energy: -291.245 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.860 local terms energy: -164.760713 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 22.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -389.571457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.428327 (E_RNA) where: Base-Base interactions energy: -264.788 where: short stacking energy: -124.191 Base-Backbone interact. energy: -1.243 local terms energy: -154.397245 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 30.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -376.961972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.961972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.229319 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -136.820 Base-Backbone interact. energy: 0.484 local terms energy: -144.659525 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 21.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -343.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828454 (E_RNA) where: Base-Base interactions energy: -234.499 where: short stacking energy: -113.371 Base-Backbone interact. energy: 0.138 local terms energy: -137.467591 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 28.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -301.317214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.317214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.737800 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -105.193 Base-Backbone interact. energy: 0.177 local terms energy: -129.719331 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 27.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -546.449765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598396 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -185.452 Base-Backbone interact. energy: -0.010 local terms energy: -202.276950 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 13.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -532.790717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690581 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.014 local terms energy: -203.671195 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -491.303030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.835646 (E_RNA) where: Base-Base interactions energy: -330.230 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.860 local terms energy: -176.746407 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: 16.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -466.147698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181240 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.704 local terms energy: -171.448625 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 23.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -448.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079307 (E_RNA) where: Base-Base interactions energy: -304.496 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.180 local terms energy: -159.403092 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 15.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -416.044324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.839481 (E_RNA) where: Base-Base interactions energy: -281.010 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.718 local terms energy: -161.111461 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 26.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -379.359009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.185168 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.519 local terms energy: -138.839161 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 18.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -404.853312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.853312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.813583 (E_RNA) where: Base-Base interactions energy: -269.542 where: short stacking energy: -133.721 Base-Backbone interact. energy: -0.386 local terms energy: -156.884987 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 21.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -312.388912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.388912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485061 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -94.199 Base-Backbone interact. energy: -2.376 local terms energy: -140.949963 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 36.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -306.081048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.081048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.959136 (E_RNA) where: Base-Base interactions energy: -191.743 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.760 local terms energy: -143.456156 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 29.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -549.741545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170349 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.004 local terms energy: -199.968992 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 12.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -529.734666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.798452 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -179.388 Base-Backbone interact. energy: -1.297 local terms energy: -196.348314 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -475.647524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231068 (E_RNA) where: Base-Base interactions energy: -305.329 where: short stacking energy: -157.751 Base-Backbone interact. energy: 0.354 local terms energy: -185.256702 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 14.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -497.844007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.844007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157298 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.013 local terms energy: -182.086060 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -450.679129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.679129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.758886 (E_RNA) where: Base-Base interactions energy: -302.071 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.423 local terms energy: -159.264825 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -414.682302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.682302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.059772 (E_RNA) where: Base-Base interactions energy: -281.290 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.140 local terms energy: -160.630502 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 27.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -391.952636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.952636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.368002 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -126.575 Base-Backbone interact. energy: 0.423 local terms energy: -158.134126 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 20.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -346.133572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.133572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706138 (E_RNA) where: Base-Base interactions energy: -230.697 where: short stacking energy: -109.247 Base-Backbone interact. energy: 1.585 local terms energy: -141.594885 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 24.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -310.045209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.045209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.843578 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.475 local terms energy: -140.142543 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 29.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -296.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.238360 (E_RNA) where: Base-Base interactions energy: -203.028 where: short stacking energy: -95.540 Base-Backbone interact. energy: -3.109 local terms energy: -117.100883 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 27.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -543.484112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294490 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -188.093 Base-Backbone interact. energy: -0.306 local terms energy: -201.539566 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 14.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -525.118588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.118588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227213 (E_RNA) where: Base-Base interactions energy: -343.398 where: short stacking energy: -177.809 Base-Backbone interact. energy: -0.675 local terms energy: -196.154467 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 15.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -484.962929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.962929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031707 (E_RNA) where: Base-Base interactions energy: -320.516 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.213 local terms energy: -182.302907 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 18.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -488.250724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.250724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.146122 (E_RNA) where: Base-Base interactions energy: -334.025 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.857 local terms energy: -167.263392 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -449.202982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.202982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768893 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -156.763 Base-Backbone interact. energy: -1.162 local terms energy: -168.998492 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -408.303036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.303036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.123300 (E_RNA) where: Base-Base interactions energy: -267.937 where: short stacking energy: -125.586 Base-Backbone interact. energy: -0.613 local terms energy: -159.573374 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 19.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -364.547570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.547570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.105109 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.653 local terms energy: -153.494067 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -358.603847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.027729 (E_RNA) where: Base-Base interactions energy: -252.695 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.472 local terms energy: -146.098943 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 37.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -339.031018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.125136 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.255 local terms energy: -132.549914 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 35.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -318.116241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.116241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.460511 (E_RNA) where: Base-Base interactions energy: -231.354 where: short stacking energy: -123.810 Base-Backbone interact. energy: 3.874 local terms energy: -117.980579 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 27.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -539.132208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.132208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321290 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.471 local terms energy: -193.313100 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -532.309397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138188 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -174.899 Base-Backbone interact. energy: -0.835 local terms energy: -191.844794 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -487.490673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.490673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.792222 (E_RNA) where: Base-Base interactions energy: -318.451 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.173 local terms energy: -188.167604 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 19.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -474.474327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.474327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.400267 (E_RNA) where: Base-Base interactions energy: -309.063 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.054 local terms energy: -178.283881 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -469.205908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.680744 (E_RNA) where: Base-Base interactions energy: -313.246 where: short stacking energy: -158.516 Base-Backbone interact. energy: 0.768 local terms energy: -170.203177 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -412.804750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.804750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.813425 (E_RNA) where: Base-Base interactions energy: -275.254 where: short stacking energy: -133.169 Base-Backbone interact. energy: -1.438 local terms energy: -158.121124 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 22.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -375.655095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291086 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.027 local terms energy: -133.769232 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 19.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -379.105472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.105472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.441440 (E_RNA) where: Base-Base interactions energy: -244.915 where: short stacking energy: -104.420 Base-Backbone interact. energy: 1.320 local terms energy: -150.846078 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -322.253159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.124809 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -99.019 Base-Backbone interact. energy: 0.677 local terms energy: -147.065180 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 24.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -327.267668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.267668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.908914 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.699 local terms energy: -131.538568 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 20.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -543.753076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278498 (E_RNA) where: Base-Base interactions energy: -361.153 where: short stacking energy: -190.667 Base-Backbone interact. energy: -0.243 local terms energy: -193.882705 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -519.607954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.323344 (E_RNA) where: Base-Base interactions energy: -343.429 where: short stacking energy: -178.575 Base-Backbone interact. energy: -0.601 local terms energy: -189.292977 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -468.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.413856 (E_RNA) where: Base-Base interactions energy: -313.585 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.698 local terms energy: -174.527160 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 18.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -478.937672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.937672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.010123 (E_RNA) where: Base-Base interactions energy: -321.821 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.053 local terms energy: -170.136476 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 13.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -465.998350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.998350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.490613 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.285 local terms energy: -176.637837 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -403.845206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.845206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.528744 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.169 local terms energy: -156.515230 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 21.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -388.941290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.177778 (E_RNA) where: Base-Base interactions energy: -251.841 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.482 local terms energy: -159.855691 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 23.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -356.634387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.634387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048278 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -135.181 Base-Backbone interact. energy: -1.217 local terms energy: -135.849622 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 23.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -354.150739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.337509 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.182 local terms energy: -141.194042 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 25.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -287.970010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.970010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.581417 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -88.506 Base-Backbone interact. energy: -0.643 local terms energy: -135.386394 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 27.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -538.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951058 (E_RNA) where: Base-Base interactions energy: -358.036 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.147 local terms energy: -197.767442 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -549.346439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580659 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -184.315 Base-Backbone interact. energy: -0.190 local terms energy: -201.217127 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -487.779918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.779918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.603552 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -162.812 Base-Backbone interact. energy: 0.564 local terms energy: -196.995377 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 17.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -464.948165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.948165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777850 (E_RNA) where: Base-Base interactions energy: -303.316 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.124 local terms energy: -180.337749 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 18.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -447.895862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.835317 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.397 local terms energy: -152.847285 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 11.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -439.080217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.080217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.304419 (E_RNA) where: Base-Base interactions energy: -280.120 where: short stacking energy: -153.285 Base-Backbone interact. energy: -1.367 local terms energy: -181.817891 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 24.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -379.701154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946563 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -121.142 Base-Backbone interact. energy: -2.609 local terms energy: -158.652981 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 30.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -354.119500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.119500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.652322 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.428 local terms energy: -141.999666 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 21.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -351.299128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.818194 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.463 local terms energy: -135.108363 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 24.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -290.060302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.060302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.529466 (E_RNA) where: Base-Base interactions energy: -192.730 where: short stacking energy: -95.137 Base-Backbone interact. energy: -1.007 local terms energy: -129.791784 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 33.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -537.500995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182904 (E_RNA) where: Base-Base interactions energy: -351.133 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.761 local terms energy: -200.288153 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -534.648831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618570 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.147 local terms energy: -193.141425 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -491.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352939 (E_RNA) where: Base-Base interactions energy: -328.217 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.114 local terms energy: -178.022007 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 15.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -476.772465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516249 (E_RNA) where: Base-Base interactions energy: -320.897 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.320 local terms energy: -171.299930 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -444.234670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.234670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.285596 (E_RNA) where: Base-Base interactions energy: -288.982 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.281 local terms energy: -170.022571 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 15.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -393.483669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.498529 (E_RNA) where: Base-Base interactions energy: -267.011 where: short stacking energy: -133.400 Base-Backbone interact. energy: -1.159 local terms energy: -146.328984 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 21.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -402.182975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.182975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.792524 (E_RNA) where: Base-Base interactions energy: -273.552 where: short stacking energy: -138.536 Base-Backbone interact. energy: 0.337 local terms energy: -156.093899 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 26.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -365.222280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.222280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451461 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -120.102 Base-Backbone interact. energy: 0.149 local terms energy: -144.270712 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 22.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -356.838031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.838031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381533 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.067 local terms energy: -142.067778 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 20.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -279.115816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.115816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076779 (E_RNA) where: Base-Base interactions energy: -203.455 where: short stacking energy: -100.837 Base-Backbone interact. energy: -1.062 local terms energy: -107.559804 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 32.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -536.806790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260388 (E_RNA) where: Base-Base interactions energy: -349.203 where: short stacking energy: -178.898 Base-Backbone interact. energy: -0.579 local terms energy: -202.478673 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -522.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998146 (E_RNA) where: Base-Base interactions energy: -346.040 where: short stacking energy: -181.778 Base-Backbone interact. energy: -1.373 local terms energy: -192.584411 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -496.162967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.162967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.686887 (E_RNA) where: Base-Base interactions energy: -336.312 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.653 local terms energy: -178.722329 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 19.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -471.577079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.577079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312853 (E_RNA) where: Base-Base interactions energy: -310.940 where: short stacking energy: -173.966 Base-Backbone interact. energy: 0.127 local terms energy: -182.500080 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 21.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -455.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.488955 (E_RNA) where: Base-Base interactions energy: -297.567 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.154 local terms energy: -170.767816 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 13.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -418.335402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.335402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.622591 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.168 local terms energy: -164.716074 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 21.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -396.099367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.099367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.130615 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.269 local terms energy: -158.960547 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 24.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -388.127262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.127262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.870221 (E_RNA) where: Base-Base interactions energy: -270.107 where: short stacking energy: -123.304 Base-Backbone interact. energy: 2.547 local terms energy: -152.540200 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 31.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -301.424911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.424911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394866 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -92.982 Base-Backbone interact. energy: 0.736 local terms energy: -108.423146 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 26.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -300.243862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.243862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.260744 (E_RNA) where: Base-Base interactions energy: -192.333 where: short stacking energy: -93.111 Base-Backbone interact. energy: -1.195 local terms energy: -139.732405 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 33.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -533.736923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.736923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403534 (E_RNA) where: Base-Base interactions energy: -352.212 where: short stacking energy: -195.818 Base-Backbone interact. energy: -0.226 local terms energy: -194.964602 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 13.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -520.876145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367692 (E_RNA) where: Base-Base interactions energy: -345.795 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.025 local terms energy: -192.547269 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -528.529851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.529851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067178 (E_RNA) where: Base-Base interactions energy: -330.440 where: short stacking energy: -184.062 Base-Backbone interact. energy: 1.157 local terms energy: -210.784737 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 11.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -474.060261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.966001 (E_RNA) where: Base-Base interactions energy: -308.313 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.409 local terms energy: -179.244646 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 13.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -445.659696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839220 (E_RNA) where: Base-Base interactions energy: -300.074 where: short stacking energy: -149.330 Base-Backbone interact. energy: 1.364 local terms energy: -168.129618 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 21.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -401.088771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.088771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.485292 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.079 local terms energy: -167.966498 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 24.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -392.038149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.960543 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.428 local terms energy: -144.860969 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 24.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -332.110575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.110575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.025784 (E_RNA) where: Base-Base interactions energy: -202.344 where: short stacking energy: -95.207 Base-Backbone interact. energy: 0.852 local terms energy: -154.532868 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 23.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -376.376874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.376874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512002 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.624 local terms energy: -146.521920 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 18.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -351.731570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.754052 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.947 local terms energy: -159.941950 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 25.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -535.974075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.742107 (E_RNA) where: Base-Base interactions energy: -351.906 where: short stacking energy: -181.322 Base-Backbone interact. energy: -0.293 local terms energy: -193.542777 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -537.516609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.397273 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.170 local terms energy: -195.947904 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -519.067514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.067514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555595 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -174.440 Base-Backbone interact. energy: 0.255 local terms energy: -187.159483 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 18.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -501.859610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.352201 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -176.869 Base-Backbone interact. energy: -0.127 local terms energy: -189.821509 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -447.279776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.279776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.295003 (E_RNA) where: Base-Base interactions energy: -292.771 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.735 local terms energy: -172.004626 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 18.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -426.508678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.508678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.518838 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -138.066 Base-Backbone interact. energy: -0.333 local terms energy: -155.799055 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 20.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -401.501273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.501273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.189644 (E_RNA) where: Base-Base interactions energy: -279.330 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.252 local terms energy: -143.607748 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -1.174 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 21.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -359.937355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.937355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.676061 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -124.148 Base-Backbone interact. energy: -1.069 local terms energy: -144.717651 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 22.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -346.989034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.989034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401072 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -111.550 Base-Backbone interact. energy: -0.475 local terms energy: -146.761471 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 26.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -369.342236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.342236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.684962 (E_RNA) where: Base-Base interactions energy: -248.407 where: short stacking energy: -120.418 Base-Backbone interact. energy: 1.172 local terms energy: -144.449660 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 22.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -547.100081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390908 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -181.093 Base-Backbone interact. energy: -0.292 local terms energy: -199.497075 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 13.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -516.690582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.841054 (E_RNA) where: Base-Base interactions energy: -336.391 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.004 local terms energy: -195.445958 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 15.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -498.293071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915678 (E_RNA) where: Base-Base interactions energy: -323.070 where: short stacking energy: -161.970 Base-Backbone interact. energy: 0.739 local terms energy: -192.584966 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -485.752994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.752994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.887795 (E_RNA) where: Base-Base interactions energy: -321.963 where: short stacking energy: -168.495 Base-Backbone interact. energy: 0.310 local terms energy: -182.234133 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 18.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -434.683311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.655260 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.639 local terms energy: -162.255802 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 17.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -470.676119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.676119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.023024 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.404 local terms energy: -166.235382 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 21.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -369.424970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735288 (E_RNA) where: Base-Base interactions energy: -254.191 where: short stacking energy: -125.028 Base-Backbone interact. energy: 0.547 local terms energy: -139.091775 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 23.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -378.843419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.843419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751011 (E_RNA) where: Base-Base interactions energy: -261.654 where: short stacking energy: -130.507 Base-Backbone interact. energy: -1.227 local terms energy: -139.869461 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 23.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -357.728334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.459881 (E_RNA) where: Base-Base interactions energy: -255.455 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.989 local terms energy: -134.525265 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 32.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -344.486864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.486864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.020726 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.457 local terms energy: -128.128073 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 20.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -540.185444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.185444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946879 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.003 local terms energy: -194.231290 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -523.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125496 (E_RNA) where: Base-Base interactions energy: -346.943 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.002 local terms energy: -192.180893 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 16.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -496.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388005 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -190.387 Base-Backbone interact. energy: 0.785 local terms energy: -182.682814 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 19.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -489.525555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.525555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.229113 (E_RNA) where: Base-Base interactions energy: -326.243 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.148 local terms energy: -180.837726 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 17.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -445.290506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.290506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119950 (E_RNA) where: Base-Base interactions energy: -299.988 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.109 local terms energy: -163.022914 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 17.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -422.973191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.973191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.503300 (E_RNA) where: Base-Base interactions energy: -282.433 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.209 local terms energy: -157.861078 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 17.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -383.458394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.458394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.557995 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -120.387 Base-Backbone interact. energy: -1.233 local terms energy: -160.017591 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 25.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -373.552083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.552083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.628562 (E_RNA) where: Base-Base interactions energy: -260.784 where: short stacking energy: -115.229 Base-Backbone interact. energy: -1.012 local terms energy: -139.832681 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 28.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -367.267887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.267887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.871418 (E_RNA) where: Base-Base interactions energy: -231.239 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.913 local terms energy: -150.461480 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -327.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546125 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -114.815 Base-Backbone interact. energy: 0.003 local terms energy: -153.967156 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 34.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -532.715261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.715261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974573 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.054 local terms energy: -190.810132 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -526.530341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612706 (E_RNA) where: Base-Base interactions energy: -350.271 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.022 local terms energy: -189.319287 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -494.240215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.240215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.375081 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.013 local terms energy: -188.138724 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 15.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -461.981758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.981758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.194493 (E_RNA) where: Base-Base interactions energy: -316.751 where: short stacking energy: -153.874 Base-Backbone interact. energy: -1.670 local terms energy: -159.774108 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 16.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -466.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421657 (E_RNA) where: Base-Base interactions energy: -308.321 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.276 local terms energy: -176.825212 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 18.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -386.398660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.398660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.472040 (E_RNA) where: Base-Base interactions energy: -270.843 where: short stacking energy: -122.352 Base-Backbone interact. energy: 2.522 local terms energy: -148.151079 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 30.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -433.566675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.566675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.734980 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -142.835 Base-Backbone interact. energy: 2.126 local terms energy: -150.074186 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 16.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -347.890306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.890306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.194236 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -108.500 Base-Backbone interact. energy: -1.760 local terms energy: -141.559416 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 26.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -357.035133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.035133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.844850 (E_RNA) where: Base-Base interactions energy: -235.724 where: short stacking energy: -102.792 Base-Backbone interact. energy: 3.574 local terms energy: -148.695018 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 23.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -328.894514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.894514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.287135 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -112.141 Base-Backbone interact. energy: 0.783 local terms energy: -132.991117 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 30.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -538.880264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.880264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781306 (E_RNA) where: Base-Base interactions energy: -350.285 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.047 local terms energy: -199.449863 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -513.889341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.889341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.001869 (E_RNA) where: Base-Base interactions energy: -344.003 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.016 local terms energy: -188.982746 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 19.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -509.860606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739462 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -179.364 Base-Backbone interact. energy: -0.023 local terms energy: -186.338904 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 15.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -461.766191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.766191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337153 (E_RNA) where: Base-Base interactions energy: -307.185 where: short stacking energy: -161.971 Base-Backbone interact. energy: 0.107 local terms energy: -169.258249 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -470.908586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.908586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.097360 (E_RNA) where: Base-Base interactions energy: -312.516 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.478 local terms energy: -172.103996 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -399.410853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.410853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.822152 (E_RNA) where: Base-Base interactions energy: -263.564 where: short stacking energy: -139.596 Base-Backbone interact. energy: 1.290 local terms energy: -159.548121 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 22.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -382.729802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.729802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.724080 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -117.395 Base-Backbone interact. energy: -1.397 local terms energy: -144.053150 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 20.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -383.928425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.014979 (E_RNA) where: Base-Base interactions energy: -273.625 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.712 local terms energy: -131.678082 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 22.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -349.870644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.870644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849032 (E_RNA) where: Base-Base interactions energy: -235.625 where: short stacking energy: -96.985 Base-Backbone interact. energy: -1.968 local terms energy: -136.256008 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 23.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -325.992290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.992290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.000731 (E_RNA) where: Base-Base interactions energy: -229.549 where: short stacking energy: -101.621 Base-Backbone interact. energy: -3.679 local terms energy: -116.752277 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 23.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -528.560735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089727 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -178.038 Base-Backbone interact. energy: -0.550 local terms energy: -194.597305 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -517.503459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.503459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.714399 (E_RNA) where: Base-Base interactions energy: -345.072 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.632 local terms energy: -189.010141 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 17.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -496.613109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.613109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.679849 (E_RNA) where: Base-Base interactions energy: -334.849 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.248 local terms energy: -181.582846 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 20.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -455.203616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.203616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.499133 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -160.370 Base-Backbone interact. energy: 0.012 local terms energy: -176.413922 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 17.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -484.498913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.515011 (E_RNA) where: Base-Base interactions energy: -315.216 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.541 local terms energy: -183.757916 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -404.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.520994 (E_RNA) where: Base-Base interactions energy: -272.306 where: short stacking energy: -118.602 Base-Backbone interact. energy: 2.093 local terms energy: -157.307914 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 22.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -391.725256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.292039 (E_RNA) where: Base-Base interactions energy: -266.767 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.383 local terms energy: -150.141768 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 25.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -397.838123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.838123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931322 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.599 local terms energy: -150.578489 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -345.142262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.142262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862157 (E_RNA) where: Base-Base interactions energy: -229.184 where: short stacking energy: -113.269 Base-Backbone interact. energy: -3.247 local terms energy: -141.764377 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 28.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -308.718399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.718399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.308875 (E_RNA) where: Base-Base interactions energy: -192.487 where: short stacking energy: -80.214 Base-Backbone interact. energy: 0.008 local terms energy: -136.829467 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 20.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -526.467385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.467385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124043 (E_RNA) where: Base-Base interactions energy: -345.773 where: short stacking energy: -183.872 Base-Backbone interact. energy: -0.000 local terms energy: -191.350953 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -513.988022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.988022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717492 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -181.324 Base-Backbone interact. energy: -0.199 local terms energy: -195.942040 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 18.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -522.393747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298268 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.981 local terms energy: -197.759318 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 20.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -471.347312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.347312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.684144 (E_RNA) where: Base-Base interactions energy: -315.993 where: short stacking energy: -158.799 Base-Backbone interact. energy: 0.278 local terms energy: -176.968951 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 21.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -454.513533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.513533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.682330 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -146.777 Base-Backbone interact. energy: 0.153 local terms energy: -162.862949 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 22.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -412.522023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.522023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.480177 (E_RNA) where: Base-Base interactions energy: -276.145 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.788 local terms energy: -156.547330 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 20.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -398.179894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.179894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571476 (E_RNA) where: Base-Base interactions energy: -251.521 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.196 local terms energy: -164.854196 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 18.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -371.925412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.925412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.289562 (E_RNA) where: Base-Base interactions energy: -237.221 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.233 local terms energy: -145.836284 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -308.478835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.478835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.458544 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.842 local terms energy: -136.563871 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 25.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -354.534925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.534925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.342543 (E_RNA) where: Base-Base interactions energy: -233.356 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.438 local terms energy: -138.548544 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 17.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -526.641770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824575 (E_RNA) where: Base-Base interactions energy: -350.694 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.002 local terms energy: -189.128380 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -526.225738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830054 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -175.996 Base-Backbone interact. energy: -1.085 local terms energy: -203.060734 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 15.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -498.005915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.718042 (E_RNA) where: Base-Base interactions energy: -338.280 where: short stacking energy: -187.502 Base-Backbone interact. energy: -1.067 local terms energy: -177.371916 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 18.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -473.198474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.198474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271433 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -160.631 Base-Backbone interact. energy: 1.251 local terms energy: -188.992277 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 19.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -445.434825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.434825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.698684 (E_RNA) where: Base-Base interactions energy: -278.001 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.455 local terms energy: -187.242814 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 20.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -412.207040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.207040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.440866 (E_RNA) where: Base-Base interactions energy: -272.712 where: short stacking energy: -116.119 Base-Backbone interact. energy: 3.343 local terms energy: -155.071618 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 12.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -402.764804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.764804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.244128 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.469 local terms energy: -158.218291 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 14.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -365.122069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.122069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.053440 (E_RNA) where: Base-Base interactions energy: -241.186 where: short stacking energy: -124.928 Base-Backbone interact. energy: -1.271 local terms energy: -158.595455 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 35.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -303.530929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.530929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.426840 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -102.066 Base-Backbone interact. energy: 0.538 local terms energy: -129.888331 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 37.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -328.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421071 (E_RNA) where: Base-Base interactions energy: -207.007 where: short stacking energy: -104.172 Base-Backbone interact. energy: -1.211 local terms energy: -147.203816 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 26.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -544.986340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.986340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547968 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -183.032 Base-Backbone interact. energy: -0.298 local terms energy: -205.986908 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -517.400930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.400930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775673 (E_RNA) where: Base-Base interactions energy: -338.415 where: short stacking energy: -177.474 Base-Backbone interact. energy: -1.516 local terms energy: -192.845105 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -489.823632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.894803 (E_RNA) where: Base-Base interactions energy: -332.006 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.417 local terms energy: -173.471452 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 16.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -450.536731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.169279 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.227 local terms energy: -161.462295 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 16.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -478.497920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.497920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.408499 (E_RNA) where: Base-Base interactions energy: -316.096 where: short stacking energy: -158.224 Base-Backbone interact. energy: -1.084 local terms energy: -176.228310 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 14.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -406.768024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.116550 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.668 local terms energy: -151.898592 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -404.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.456510 (E_RNA) where: Base-Base interactions energy: -265.770 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.323 local terms energy: -156.363597 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -390.524458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.524458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.810127 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.153 local terms energy: -155.126274 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -324.498605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.498605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.262792 (E_RNA) where: Base-Base interactions energy: -221.542 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.910 local terms energy: -131.810143 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 29.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -297.682442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.682442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.228951 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -103.869 Base-Backbone interact. energy: 1.219 local terms energy: -139.371731 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 35.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -539.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957654 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -178.646 Base-Backbone interact. energy: -1.426 local terms energy: -190.911430 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 11.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -522.700233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.700233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.535571 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -177.852 Base-Backbone interact. energy: -0.180 local terms energy: -185.227160 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 16.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -490.851071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.851071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260028 (E_RNA) where: Base-Base interactions energy: -325.902 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.075 local terms energy: -186.283703 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 21.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -491.728918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.728918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.230336 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.476 local terms energy: -177.664980 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 19.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -465.916232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.916232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.755459 (E_RNA) where: Base-Base interactions energy: -315.028 where: short stacking energy: -159.126 Base-Backbone interact. energy: 1.071 local terms energy: -167.798154 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 15.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -431.516054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.516054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.627525 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -143.975 Base-Backbone interact. energy: -1.020 local terms energy: -155.524124 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 19.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -399.978496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.978496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.371699 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -130.800 Base-Backbone interact. energy: -1.525 local terms energy: -161.953697 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 29.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -395.822683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.822683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.765298 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -129.164 Base-Backbone interact. energy: 0.885 local terms energy: -154.295620 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 18.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -301.564742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.564742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.247104 (E_RNA) where: Base-Base interactions energy: -187.941 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.293 local terms energy: -142.012432 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 28.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -330.973731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250445 (E_RNA) where: Base-Base interactions energy: -220.770 where: short stacking energy: -123.483 Base-Backbone interact. energy: 0.441 local terms energy: -138.937447 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 28.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -538.429674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.429674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595752 (E_RNA) where: Base-Base interactions energy: -363.636 where: short stacking energy: -183.495 Base-Backbone interact. energy: -0.165 local terms energy: -193.795234 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 19.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -514.061533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.061533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868288 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.329 local terms energy: -188.975083 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 12.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -502.563920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.321747 (E_RNA) where: Base-Base interactions energy: -336.780 where: short stacking energy: -175.520 Base-Backbone interact. energy: 0.003 local terms energy: -180.544471 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -468.536657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.536657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435403 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -148.363 Base-Backbone interact. energy: -1.225 local terms energy: -183.300348 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 18.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -485.463877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.463877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.600083 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -170.025 Base-Backbone interact. energy: 0.988 local terms energy: -175.086794 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 16.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -432.724012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.724012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.057062 (E_RNA) where: Base-Base interactions energy: -283.950 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.064 local terms energy: -168.043376 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 19.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -389.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.362163 (E_RNA) where: Base-Base interactions energy: -268.447 where: short stacking energy: -127.465 Base-Backbone interact. energy: -0.485 local terms energy: -142.429518 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 22.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -392.798520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.798520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.675120 (E_RNA) where: Base-Base interactions energy: -264.208 where: short stacking energy: -136.696 Base-Backbone interact. energy: 0.561 local terms energy: -143.027660 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -366.449603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553313 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.064 local terms energy: -159.821885 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 19.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -304.617821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.617821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.974066 (E_RNA) where: Base-Base interactions energy: -213.657 where: short stacking energy: -107.134 Base-Backbone interact. energy: 0.399 local terms energy: -118.716346 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 27.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -539.167691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053752 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.411 local terms energy: -198.840473 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 16.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -524.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215863 (E_RNA) where: Base-Base interactions energy: -343.399 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.318 local terms energy: -194.498714 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -502.271016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.271016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.428355 (E_RNA) where: Base-Base interactions energy: -333.679 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.598 local terms energy: -185.150713 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 17.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -481.344425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.344425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.994828 (E_RNA) where: Base-Base interactions energy: -331.568 where: short stacking energy: -163.516 Base-Backbone interact. energy: 0.191 local terms energy: -160.617503 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -465.714145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.714145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879329 (E_RNA) where: Base-Base interactions energy: -319.222 where: short stacking energy: -166.898 Base-Backbone interact. energy: 0.991 local terms energy: -167.648590 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 20.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -398.183414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.183414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.684787 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -111.739 Base-Backbone interact. energy: -1.223 local terms energy: -150.356245 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 19.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -411.940950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.940950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.856317 (E_RNA) where: Base-Base interactions energy: -270.635 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.148 local terms energy: -159.072963 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 17.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -383.091349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.708876 (E_RNA) where: Base-Base interactions energy: -264.566 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.902 local terms energy: -138.240506 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 20.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -360.115920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.115920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.697791 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -121.917 Base-Backbone interact. energy: -1.134 local terms energy: -156.607777 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 29.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -312.066631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.066631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714569 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.213 local terms energy: -133.541181 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 21.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -533.053356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339078 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.295 local terms energy: -196.503235 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 19.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -512.116949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.116949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.738669 (E_RNA) where: Base-Base interactions energy: -329.448 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.465 local terms energy: -194.825487 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 12.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -488.690907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.524992 (E_RNA) where: Base-Base interactions energy: -316.590 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.956 local terms energy: -183.979031 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 12.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -494.491097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.491097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952083 (E_RNA) where: Base-Base interactions energy: -329.718 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.212 local terms energy: -183.022525 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 18.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -466.517784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.517784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.350301 (E_RNA) where: Base-Base interactions energy: -311.351 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.658 local terms energy: -174.340508 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 19.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -393.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599654 (E_RNA) where: Base-Base interactions energy: -260.794 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.291 local terms energy: -153.514766 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 20.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -433.961827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.672308 (E_RNA) where: Base-Base interactions energy: -278.664 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.401 local terms energy: -167.606910 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -407.187485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.187485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.842559 (E_RNA) where: Base-Base interactions energy: -259.668 where: short stacking energy: -132.381 Base-Backbone interact. energy: -1.356 local terms energy: -164.818655 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -392.035631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.035631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966071 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -118.564 Base-Backbone interact. energy: 2.372 local terms energy: -157.618304 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 29.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -323.789896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.789896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.932195 (E_RNA) where: Base-Base interactions energy: -218.886 where: short stacking energy: -98.581 Base-Backbone interact. energy: -1.829 local terms energy: -143.217659 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 40.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -524.761603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253833 (E_RNA) where: Base-Base interactions energy: -341.358 where: short stacking energy: -186.004 Base-Backbone interact. energy: -0.218 local terms energy: -198.678153 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -517.063333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.063333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.755568 (E_RNA) where: Base-Base interactions energy: -334.916 where: short stacking energy: -179.723 Base-Backbone interact. energy: -0.011 local terms energy: -195.828366 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 13.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -497.211377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.211377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.392317 (E_RNA) where: Base-Base interactions energy: -337.227 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.282 local terms energy: -176.055637 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 16.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -505.756484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288929 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.504 local terms energy: -184.058312 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 15.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -480.201840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.201840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276659 (E_RNA) where: Base-Base interactions energy: -322.619 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.600 local terms energy: -172.057733 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 15.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -459.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.617338 (E_RNA) where: Base-Base interactions energy: -291.461 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.398 local terms energy: -179.758919 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -357.334122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075481 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -116.322 Base-Backbone interact. energy: -1.136 local terms energy: -148.903843 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 20.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -408.268491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.268491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257913 (E_RNA) where: Base-Base interactions energy: -259.644 where: short stacking energy: -133.963 Base-Backbone interact. energy: -1.736 local terms energy: -164.877599 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 17.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -346.749215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.749215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.752228 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.397 local terms energy: -137.369294 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 25.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -332.438426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.438426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.335966 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -112.022 Base-Backbone interact. energy: 3.026 local terms energy: -135.009155 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 22.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -537.796802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423991 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.643 local terms energy: -203.039836 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 17.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -524.690733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921611 (E_RNA) where: Base-Base interactions energy: -341.217 where: short stacking energy: -190.065 Base-Backbone interact. energy: -0.009 local terms energy: -204.695813 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 21.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -507.473212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.473212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520833 (E_RNA) where: Base-Base interactions energy: -331.929 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.791 local terms energy: -190.800917 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 16.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -505.338547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.338547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579633 (E_RNA) where: Base-Base interactions energy: -342.403 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.032 local terms energy: -179.223665 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 15.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -458.123715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.123715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447622 (E_RNA) where: Base-Base interactions energy: -290.200 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.513 local terms energy: -183.734013 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 16.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -438.473933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.473933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.022234 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.115 local terms energy: -178.210348 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -355.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957361 (E_RNA) where: Base-Base interactions energy: -242.572 where: short stacking energy: -114.913 Base-Backbone interact. energy: 0.655 local terms energy: -140.040445 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 26.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -384.258061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.258061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606540 (E_RNA) where: Base-Base interactions energy: -261.311 where: short stacking energy: -122.009 Base-Backbone interact. energy: -1.397 local terms energy: -142.898536 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 21.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -357.493683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.493683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.951547 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -117.066 Base-Backbone interact. energy: 0.089 local terms energy: -143.012472 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 30.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -349.040774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.040774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563733 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -114.788 Base-Backbone interact. energy: 0.327 local terms energy: -147.638369 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 26.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -536.832940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.832940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892791 (E_RNA) where: Base-Base interactions energy: -359.945 where: short stacking energy: -188.859 Base-Backbone interact. energy: -0.016 local terms energy: -194.931761 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 18.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -522.370838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930780 (E_RNA) where: Base-Base interactions energy: -351.054 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.723 local terms energy: -187.152973 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 16.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -509.265783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774545 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.047 local terms energy: -192.029320 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 14.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -499.432420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020793 (E_RNA) where: Base-Base interactions energy: -332.971 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.624 local terms energy: -184.426613 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 18.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -458.781818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.091902 (E_RNA) where: Base-Base interactions energy: -299.369 where: short stacking energy: -160.684 Base-Backbone interact. energy: 0.657 local terms energy: -178.380246 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 18.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -456.053834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.053834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.484428 (E_RNA) where: Base-Base interactions energy: -294.917 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.613 local terms energy: -173.953865 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -348.414492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.414492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.263404 (E_RNA) where: Base-Base interactions energy: -244.475 where: short stacking energy: -116.812 Base-Backbone interact. energy: -1.473 local terms energy: -129.315004 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 26.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -366.968354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.968354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838162 (E_RNA) where: Base-Base interactions energy: -242.949 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.311 local terms energy: -145.578253 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 21.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -347.338195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.338195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339643 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -120.248 Base-Backbone interact. energy: -0.595 local terms energy: -133.667458 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 26.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -326.187927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.187927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.366249 (E_RNA) where: Base-Base interactions energy: -225.710 where: short stacking energy: -109.428 Base-Backbone interact. energy: -1.171 local terms energy: -129.484537 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 30.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -538.200703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.200703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833675 (E_RNA) where: Base-Base interactions energy: -356.542 where: short stacking energy: -181.849 Base-Backbone interact. energy: -0.995 local terms energy: -201.296703 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 20.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -505.170855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.170855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387666 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.757 local terms energy: -190.809967 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 17.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -512.382869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.382869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603031 (E_RNA) where: Base-Base interactions energy: -343.557 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.099 local terms energy: -185.947214 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 17.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -490.294539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315362 (E_RNA) where: Base-Base interactions energy: -327.834 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.052 local terms energy: -175.429136 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 13.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -489.312490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484343 (E_RNA) where: Base-Base interactions energy: -331.152 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.579 local terms energy: -170.752567 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -447.584573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.584573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.036698 (E_RNA) where: Base-Base interactions energy: -296.368 where: short stacking energy: -143.191 Base-Backbone interact. energy: -1.052 local terms energy: -164.616176 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 14.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -398.933969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.933969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.122335 (E_RNA) where: Base-Base interactions energy: -255.782 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.816 local terms energy: -166.523917 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 24.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -340.332431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.332431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.955510 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.628 local terms energy: -146.393865 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 23.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -393.496537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.496537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.662143 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -140.100 Base-Backbone interact. energy: 0.360 local terms energy: -154.851248 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 26.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -304.814326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.814326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.825899 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.061 local terms energy: -123.298537 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 39.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -537.983564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.983564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817315 (E_RNA) where: Base-Base interactions energy: -354.332 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.662 local terms energy: -199.822853 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 16.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -524.863252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.863252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.955194 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -177.449 Base-Backbone interact. energy: 0.153 local terms energy: -192.550650 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 16.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -518.057206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.057206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964045 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -178.191 Base-Backbone interact. energy: -0.240 local terms energy: -189.823098 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -496.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314634 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.080 local terms energy: -181.632845 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 12.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -464.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.492593 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.348 local terms energy: -172.205401 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 15.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -433.649422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.919253 (E_RNA) where: Base-Base interactions energy: -287.361 where: short stacking energy: -141.807 Base-Backbone interact. energy: -1.354 local terms energy: -170.204433 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 25.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -432.507486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.507486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.107599 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.132 local terms energy: -146.432232 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 14.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -400.091087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.091087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.078248 (E_RNA) where: Base-Base interactions energy: -262.603 where: short stacking energy: -133.649 Base-Backbone interact. energy: 0.055 local terms energy: -160.530811 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 22.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -322.736908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.736908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.144318 (E_RNA) where: Base-Base interactions energy: -217.818 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.886 local terms energy: -127.440559 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 23.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -300.161351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.161351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272826 (E_RNA) where: Base-Base interactions energy: -206.149 where: short stacking energy: -105.727 Base-Backbone interact. energy: -1.654 local terms energy: -116.469348 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 24.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -534.184195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.184195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740778 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -180.099 Base-Backbone interact. energy: 0.064 local terms energy: -193.910193 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 18.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -507.974166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.974166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287113 (E_RNA) where: Base-Base interactions energy: -339.070 where: short stacking energy: -170.545 Base-Backbone interact. energy: 0.615 local terms energy: -186.831445 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 17.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -508.107386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.761751 (E_RNA) where: Base-Base interactions energy: -335.986 where: short stacking energy: -182.693 Base-Backbone interact. energy: -0.014 local terms energy: -183.761759 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -494.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.766153 (E_RNA) where: Base-Base interactions energy: -320.801 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.006 local terms energy: -190.959173 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 17.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -438.802316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.156165 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -133.960 Base-Backbone interact. energy: -1.070 local terms energy: -172.001488 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 15.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -461.230813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.230813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713137 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.800 local terms energy: -175.946612 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 22.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -400.393908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.393908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.956255 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.057 local terms energy: -155.652003 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 20.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -400.556467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.556467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.760194 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.307 local terms energy: -148.493989 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 20.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -334.887808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564409 (E_RNA) where: Base-Base interactions energy: -250.104 where: short stacking energy: -116.982 Base-Backbone interact. energy: -1.007 local terms energy: -110.453259 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 26.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -291.377613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.377613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.298409 (E_RNA) where: Base-Base interactions energy: -189.867 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.351 local terms energy: -137.080574 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 35.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -518.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592418 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.190 local terms energy: -178.355941 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -500.503663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.503663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.411301 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.540 local terms energy: -184.244096 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 18.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -494.182821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756661 (E_RNA) where: Base-Base interactions energy: -329.785 where: short stacking energy: -169.304 Base-Backbone interact. energy: 0.573 local terms energy: -181.544861 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -499.834458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.697205 (E_RNA) where: Base-Base interactions energy: -324.685 where: short stacking energy: -166.763 Base-Backbone interact. energy: 0.009 local terms energy: -189.021086 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -456.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.880698 (E_RNA) where: Base-Base interactions energy: -298.884 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.132 local terms energy: -168.864294 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -466.454430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426040 (E_RNA) where: Base-Base interactions energy: -307.675 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.028 local terms energy: -174.723574 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -402.931008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.931008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.295551 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -128.633 Base-Backbone interact. energy: -1.964 local terms energy: -157.539913 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 28.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -428.114425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.114425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.496458 (E_RNA) where: Base-Base interactions energy: -290.367 where: short stacking energy: -143.944 Base-Backbone interact. energy: -0.417 local terms energy: -158.711528 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 21.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -340.003453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836230 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -117.311 Base-Backbone interact. energy: 0.351 local terms energy: -127.759818 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 16.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -301.446689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.446689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.137624 (E_RNA) where: Base-Base interactions energy: -195.638 where: short stacking energy: -99.890 Base-Backbone interact. energy: 0.125 local terms energy: -131.624155 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 25.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -536.663228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749423 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -189.143 Base-Backbone interact. energy: -0.866 local terms energy: -194.792456 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -504.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.727332 (E_RNA) where: Base-Base interactions energy: -322.338 where: short stacking energy: -166.751 Base-Backbone interact. energy: 0.515 local terms energy: -193.904032 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -513.383598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.383598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.807902 (E_RNA) where: Base-Base interactions energy: -336.613 where: short stacking energy: -173.967 Base-Backbone interact. energy: 0.018 local terms energy: -195.213148 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 18.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -467.145107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.145107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.902528 (E_RNA) where: Base-Base interactions energy: -308.571 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.038 local terms energy: -181.293972 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 22.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -454.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.919553 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.625 local terms energy: -164.639586 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 14.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -446.985186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.985186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.456025 (E_RNA) where: Base-Base interactions energy: -303.732 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.287 local terms energy: -161.437295 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 18.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -419.794248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.794248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445107 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.623 local terms energy: -168.092563 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 23.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -407.837420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.837420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.023329 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.073 local terms energy: -167.292820 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 15.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -287.226396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.226396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.056642 (E_RNA) where: Base-Base interactions energy: -208.100 where: short stacking energy: -95.625 Base-Backbone interact. energy: -1.394 local terms energy: -112.562264 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 34.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -301.124653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.657602 (E_RNA) where: Base-Base interactions energy: -208.257 where: short stacking energy: -103.425 Base-Backbone interact. energy: -1.038 local terms energy: -133.362008 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 41.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -544.953684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.953684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.893023 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.037 local terms energy: -198.520739 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 17.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -523.551890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198395 (E_RNA) where: Base-Base interactions energy: -347.124 where: short stacking energy: -178.558 Base-Backbone interact. energy: -0.191 local terms energy: -186.883423 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -515.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703121 (E_RNA) where: Base-Base interactions energy: -348.056 where: short stacking energy: -187.717 Base-Backbone interact. energy: -0.102 local terms energy: -185.545867 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 17.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -469.822443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.822443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916231 (E_RNA) where: Base-Base interactions energy: -306.798 where: short stacking energy: -159.242 Base-Backbone interact. energy: -1.443 local terms energy: -184.724139 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 21.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -458.455052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.455052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.514237 (E_RNA) where: Base-Base interactions energy: -300.145 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.745 local terms energy: -171.341673 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -471.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.442829 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -178.929 Base-Backbone interact. energy: -0.119 local terms energy: -158.385852 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 17.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -364.576307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.576307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290422 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.445 local terms energy: -131.642297 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 26.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -404.958981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.958981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.919519 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.300 local terms energy: -157.102929 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 17.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -260.461170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.604080 (E_RNA) where: Base-Base interactions energy: -175.719 where: short stacking energy: -83.934 Base-Backbone interact. energy: 2.068 local terms energy: -120.952979 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 34.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -320.914972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.914972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.734088 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -95.404 Base-Backbone interact. energy: 0.458 local terms energy: -143.624414 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 29.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -535.826515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480994 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -192.236 Base-Backbone interact. energy: -0.019 local terms energy: -206.601592 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 19.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -527.209317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.209317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701180 (E_RNA) where: Base-Base interactions energy: -331.265 where: short stacking energy: -178.185 Base-Backbone interact. energy: -1.486 local terms energy: -206.203694 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 11.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -510.145806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472676 (E_RNA) where: Base-Base interactions energy: -340.198 where: short stacking energy: -180.071 Base-Backbone interact. energy: -0.739 local terms energy: -187.535595 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 18.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -493.043026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.043026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.931033 (E_RNA) where: Base-Base interactions energy: -323.654 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.508 local terms energy: -186.768626 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -445.712439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.712439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.407170 (E_RNA) where: Base-Base interactions energy: -309.036 where: short stacking energy: -155.249 Base-Backbone interact. energy: 1.763 local terms energy: -159.134305 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 20.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -444.247767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.247767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.337225 (E_RNA) where: Base-Base interactions energy: -289.758 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.269 local terms energy: -174.310440 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 20.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -428.866026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.793494 (E_RNA) where: Base-Base interactions energy: -286.295 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.122 local terms energy: -158.376696 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 15.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -370.338440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.995666 (E_RNA) where: Base-Base interactions energy: -249.333 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.602 local terms energy: -144.061482 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 23.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -310.758829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.758829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113345 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -96.495 Base-Backbone interact. energy: 0.144 local terms energy: -135.592694 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 30.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -260.643686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.643686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.341379 (E_RNA) where: Base-Base interactions energy: -174.861 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.743 local terms energy: -113.292596 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 27.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -535.805915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.805915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070739 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -184.522 Base-Backbone interact. energy: -0.930 local terms energy: -200.142659 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 21.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -537.201023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.750206 (E_RNA) where: Base-Base interactions energy: -340.297 where: short stacking energy: -182.821 Base-Backbone interact. energy: -0.002 local terms energy: -209.450973 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -506.151272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946987 (E_RNA) where: Base-Base interactions energy: -341.150 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.003 local terms energy: -181.793949 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -503.643841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.643841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.897945 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.958 local terms energy: -183.752195 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 19.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -445.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.649704 (E_RNA) where: Base-Base interactions energy: -295.575 where: short stacking energy: -157.386 Base-Backbone interact. energy: 6.166 local terms energy: -175.240912 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 18.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -465.969595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.969595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473509 (E_RNA) where: Base-Base interactions energy: -306.630 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.113 local terms energy: -177.730896 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 18.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -391.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.605830 (E_RNA) where: Base-Base interactions energy: -271.387 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.857 local terms energy: -141.682916 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -382.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.307911 (E_RNA) where: Base-Base interactions energy: -254.833 where: short stacking energy: -115.985 Base-Backbone interact. energy: -1.383 local terms energy: -145.091740 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 18.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -306.672329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.479682 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -94.749 Base-Backbone interact. energy: 0.588 local terms energy: -134.452700 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 20.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -283.970391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.970391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.816220 (E_RNA) where: Base-Base interactions energy: -189.447 where: short stacking energy: -78.720 Base-Backbone interact. energy: 1.690 local terms energy: -126.059362 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 29.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -545.443294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.443294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030998 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -190.428 Base-Backbone interact. energy: -0.080 local terms energy: -201.849171 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -538.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693365 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -181.255 Base-Backbone interact. energy: -0.678 local terms energy: -192.047134 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -514.118300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164293 (E_RNA) where: Base-Base interactions energy: -344.054 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.005 local terms energy: -186.105073 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -487.216228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.216228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.480749 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.240 local terms energy: -182.310928 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 17.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -463.199509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.199509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.911820 (E_RNA) where: Base-Base interactions energy: -314.862 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.062 local terms energy: -165.042483 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 16.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -408.418390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.418390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.397385 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.744 local terms energy: -162.081398 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -412.162440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.162440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.460538 (E_RNA) where: Base-Base interactions energy: -281.847 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.997 local terms energy: -153.616056 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 24.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -377.801858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.004639 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -118.040 Base-Backbone interact. energy: 5.147 local terms energy: -155.572969 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 19.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -307.683244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.683244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732471 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -102.828 Base-Backbone interact. energy: 2.046 local terms energy: -119.127617 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 24.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -282.183472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.183472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.608588 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -89.687 Base-Backbone interact. energy: -1.670 local terms energy: -121.385495 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 31.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -533.711447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.711447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487473 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -183.600 Base-Backbone interact. energy: 0.024 local terms energy: -196.856580 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 15.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -545.502894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835340 (E_RNA) where: Base-Base interactions energy: -347.580 where: short stacking energy: -190.002 Base-Backbone interact. energy: -0.006 local terms energy: -203.248868 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -503.937761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.937761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.914974 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -171.442 Base-Backbone interact. energy: 0.999 local terms energy: -190.809589 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 13.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -486.561362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.561362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.705801 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.066 local terms energy: -178.235065 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -467.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971821 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.023 local terms energy: -173.380699 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 18.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -430.299949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.299949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.078166 (E_RNA) where: Base-Base interactions energy: -277.030 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.850 local terms energy: -169.198325 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 16.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -409.039055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.039055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.293478 (E_RNA) where: Base-Base interactions energy: -280.558 where: short stacking energy: -129.788 Base-Backbone interact. energy: 0.632 local terms energy: -147.419913 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -368.819715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.819715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.372438 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.266 local terms energy: -149.269198 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 35.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -314.915621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.915621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.713645 (E_RNA) where: Base-Base interactions energy: -195.854 where: short stacking energy: -95.802 Base-Backbone interact. energy: 0.079 local terms energy: -144.938141 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 25.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -272.616552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376010 (E_RNA) where: Base-Base interactions energy: -189.494 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.550 local terms energy: -115.332437 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 32.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -532.328896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463683 (E_RNA) where: Base-Base interactions energy: -353.931 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.679 local terms energy: -194.853555 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -523.672588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355608 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -179.453 Base-Backbone interact. energy: -0.896 local terms energy: -188.190847 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: 18.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -530.702104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602053 (E_RNA) where: Base-Base interactions energy: -344.561 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.027 local terms energy: -199.013360 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 12.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -476.508007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.508007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.824726 (E_RNA) where: Base-Base interactions energy: -316.534 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.318 local terms energy: -175.972611 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 16.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -472.674230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.674230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.205056 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.453 local terms energy: -172.999167 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -452.405922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.405922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.969414 (E_RNA) where: Base-Base interactions energy: -282.671 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.031 local terms energy: -184.267499 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 14.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -380.556685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.556685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.808695 (E_RNA) where: Base-Base interactions energy: -248.748 where: short stacking energy: -130.168 Base-Backbone interact. energy: -2.140 local terms energy: -153.920797 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 24.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -374.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.161208 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -117.909 Base-Backbone interact. energy: 0.640 local terms energy: -146.763260 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 22.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -313.944409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.944409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037807 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -106.178 Base-Backbone interact. energy: -0.121 local terms energy: -116.875291 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 34.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -270.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.812489 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -99.072 Base-Backbone interact. energy: 0.662 local terms energy: -113.851625 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 30.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -538.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743606 (E_RNA) where: Base-Base interactions energy: -359.405 where: short stacking energy: -191.440 Base-Backbone interact. energy: -0.581 local terms energy: -197.107435 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 16.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -535.752664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.752664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118641 (E_RNA) where: Base-Base interactions energy: -347.782 where: short stacking energy: -180.142 Base-Backbone interact. energy: -0.003 local terms energy: -203.333781 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: 15.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -527.896451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019433 (E_RNA) where: Base-Base interactions energy: -336.992 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.732 local terms energy: -208.295541 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 18.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -489.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.190074 (E_RNA) where: Base-Base interactions energy: -316.996 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.227 local terms energy: -185.966466 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: 13.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -471.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.353856 (E_RNA) where: Base-Base interactions energy: -307.686 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.716 local terms energy: -177.951956 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -463.690078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.690078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.476879 (E_RNA) where: Base-Base interactions energy: -304.112 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.144 local terms energy: -175.221405 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 15.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -379.994076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.908594 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.306 local terms energy: -168.513643 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 29.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -356.719135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.719135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.902063 (E_RNA) where: Base-Base interactions energy: -238.117 where: short stacking energy: -109.298 Base-Backbone interact. energy: 2.241 local terms energy: -146.026233 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 25.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -294.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.123095 (E_RNA) where: Base-Base interactions energy: -200.269 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.954 local terms energy: -128.900217 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 35.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -232.335637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.849123 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.464 local terms energy: -123.486729 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 41.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -535.860905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.860905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594022 (E_RNA) where: Base-Base interactions energy: -352.747 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.554 local terms energy: -202.293191 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -516.167648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.836176 (E_RNA) where: Base-Base interactions energy: -344.171 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.021 local terms energy: -193.208221 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -510.305814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.305814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976008 (E_RNA) where: Base-Base interactions energy: -337.527 where: short stacking energy: -171.528 Base-Backbone interact. energy: 0.589 local terms energy: -182.377285 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -486.766732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.766732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432063 (E_RNA) where: Base-Base interactions energy: -312.341 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.014 local terms energy: -190.076800 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 15.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -480.723395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.723395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244114 (E_RNA) where: Base-Base interactions energy: -315.095 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.219 local terms energy: -178.929762 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -440.387504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.387504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.113722 (E_RNA) where: Base-Base interactions energy: -292.396 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.691 local terms energy: -165.162251 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 17.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -399.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.557515 (E_RNA) where: Base-Base interactions energy: -250.495 where: short stacking energy: -113.156 Base-Backbone interact. energy: -0.815 local terms energy: -167.247138 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 19.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -390.543301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.543301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.894075 (E_RNA) where: Base-Base interactions energy: -252.821 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.617 local terms energy: -163.474144 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 26.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -301.412814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.278803 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -96.487 Base-Backbone interact. energy: -1.052 local terms energy: -131.828910 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 28.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -240.126614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.869435 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -85.583 Base-Backbone interact. energy: 0.766 local terms energy: -127.368132 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 35.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -532.229501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.229501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643682 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -188.156 Base-Backbone interact. energy: -0.358 local terms energy: -205.029285 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -527.863860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.988089 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -177.459 Base-Backbone interact. energy: -1.631 local terms energy: -185.685466 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -507.146692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584404 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.196 local terms energy: -174.975137 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 15.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -486.625209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392784 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.651 local terms energy: -182.221355 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 14.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -471.443640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.443640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.490628 (E_RNA) where: Base-Base interactions energy: -314.622 where: short stacking energy: -160.408 Base-Backbone interact. energy: -1.438 local terms energy: -171.430342 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -430.859936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.859936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496470 (E_RNA) where: Base-Base interactions energy: -276.177 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.155 local terms energy: -171.164685 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 16.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -421.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.803629 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -137.484 Base-Backbone interact. energy: -1.043 local terms energy: -146.814127 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 18.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -398.303378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.303378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.260930 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -133.247 Base-Backbone interact. energy: 0.417 local terms energy: -160.171565 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 16.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -324.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198832 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.542 local terms energy: -124.416682 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 28.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -284.434902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.434902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.512079 (E_RNA) where: Base-Base interactions energy: -198.322 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.613 local terms energy: -112.577212 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 27.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -555.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.608920 (E_RNA) where: Base-Base interactions energy: -358.711 where: short stacking energy: -190.695 Base-Backbone interact. energy: -0.907 local terms energy: -210.990766 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 15.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -511.645778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.645778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.359682 (E_RNA) where: Base-Base interactions energy: -336.282 where: short stacking energy: -164.393 Base-Backbone interact. energy: -1.444 local terms energy: -189.634051 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 15.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -512.591031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.591031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.929477 (E_RNA) where: Base-Base interactions energy: -339.444 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.103 local terms energy: -190.351334 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -493.081710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.958112 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.549 local terms energy: -184.318122 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 14.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -483.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.316091 (E_RNA) where: Base-Base interactions energy: -314.117 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.807 local terms energy: -182.391641 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 13.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -419.913269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.496902 (E_RNA) where: Base-Base interactions energy: -280.204 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.149 local terms energy: -165.442654 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 25.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -411.048248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.048248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.242163 (E_RNA) where: Base-Base interactions energy: -271.265 where: short stacking energy: -134.144 Base-Backbone interact. energy: -1.255 local terms energy: -156.721249 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 18.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -407.911087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.911087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420364 (E_RNA) where: Base-Base interactions energy: -286.831 where: short stacking energy: -138.756 Base-Backbone interact. energy: 2.317 local terms energy: -153.906662 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 30.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -367.161416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.161416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.895770 (E_RNA) where: Base-Base interactions energy: -239.832 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.269 local terms energy: -147.794665 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 20.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -313.960526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.960526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.907907 (E_RNA) where: Base-Base interactions energy: -204.633 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.892 local terms energy: -129.382910 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 20.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -541.829707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094802 (E_RNA) where: Base-Base interactions energy: -348.897 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.102 local terms energy: -207.096399 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 14.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -523.174764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122703 (E_RNA) where: Base-Base interactions energy: -332.854 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.239 local terms energy: -202.030035 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -507.839635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.839635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630757 (E_RNA) where: Base-Base interactions energy: -338.649 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.880 local terms energy: -188.100819 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: 19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -486.784781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.784781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323774 (E_RNA) where: Base-Base interactions energy: -314.912 where: short stacking energy: -155.340 Base-Backbone interact. energy: 0.626 local terms energy: -186.038299 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 13.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -478.107508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.107508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478275 (E_RNA) where: Base-Base interactions energy: -329.873 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.068 local terms energy: -171.536442 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 23.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -420.047370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384849 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.564 local terms energy: -172.757104 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 18.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -389.768207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.768207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.756609 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.476 local terms energy: -145.864855 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 23.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -400.436664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.436664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864600 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.119 local terms energy: -152.306504 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 22.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -362.473194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.794015 (E_RNA) where: Base-Base interactions energy: -238.145 where: short stacking energy: -119.449 Base-Backbone interact. energy: -1.048 local terms energy: -150.601836 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 27.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -285.053631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.053631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.857831 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -83.102 Base-Backbone interact. energy: 3.682 local terms energy: -137.835473 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 22.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -555.768914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485520 (E_RNA) where: Base-Base interactions energy: -366.156 where: short stacking energy: -186.739 Base-Backbone interact. energy: -0.555 local terms energy: -206.774563 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 17.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -512.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.987843 (E_RNA) where: Base-Base interactions energy: -338.183 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.016 local terms energy: -189.788359 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 15.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -511.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.979549 (E_RNA) where: Base-Base interactions energy: -338.255 where: short stacking energy: -172.374 Base-Backbone interact. energy: -1.047 local terms energy: -186.196372 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 13.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -485.478579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.478579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611120 (E_RNA) where: Base-Base interactions energy: -324.416 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.211 local terms energy: -177.888092 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 16.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -456.205780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.205780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173006 (E_RNA) where: Base-Base interactions energy: -300.129 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.022 local terms energy: -176.021229 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 19.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -411.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.873295 (E_RNA) where: Base-Base interactions energy: -284.247 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.234 local terms energy: -149.392617 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 22.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -395.705722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.705722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.144244 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -137.288 Base-Backbone interact. energy: 1.664 local terms energy: -155.230355 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 23.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -342.789823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.789823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.072503 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.559 local terms energy: -137.223057 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 26.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -356.226859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.226859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103703 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -118.720 Base-Backbone interact. energy: -1.296 local terms energy: -146.027021 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -294.300055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.300055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.757760 (E_RNA) where: Base-Base interactions energy: -192.915 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.821 local terms energy: -130.022460 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 29.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -551.542368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.662317 (E_RNA) where: Base-Base interactions energy: -363.962 where: short stacking energy: -184.298 Base-Backbone interact. energy: 0.308 local terms energy: -205.008195 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 17.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -497.914704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.197839 (E_RNA) where: Base-Base interactions energy: -323.504 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.014 local terms energy: -190.680231 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -489.203920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220679 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.454 local terms energy: -189.865119 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -498.532654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178230 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.013 local terms energy: -183.480668 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -470.198903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408158 (E_RNA) where: Base-Base interactions energy: -307.501 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.075 local terms energy: -176.832747 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 14.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -428.775196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.775196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.743901 (E_RNA) where: Base-Base interactions energy: -284.106 where: short stacking energy: -135.405 Base-Backbone interact. energy: 0.116 local terms energy: -164.753570 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 19.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -416.967140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.967140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.856892 (E_RNA) where: Base-Base interactions energy: -284.481 where: short stacking energy: -137.569 Base-Backbone interact. energy: 1.586 local terms energy: -158.961695 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 24.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -358.796168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.796168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.426591 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -130.906 Base-Backbone interact. energy: -1.601 local terms energy: -139.269122 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 24.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -351.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.915198 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.820 local terms energy: -146.161265 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -271.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.503798 (E_RNA) where: Base-Base interactions energy: -167.698 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.325 local terms energy: -132.481495 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 28.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -538.508399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.508399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230356 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -185.803 Base-Backbone interact. energy: -0.743 local terms energy: -198.299700 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -524.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055563 (E_RNA) where: Base-Base interactions energy: -342.785 where: short stacking energy: -168.835 Base-Backbone interact. energy: 0.298 local terms energy: -197.593578 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 16.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -493.073535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.073535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.710918 (E_RNA) where: Base-Base interactions energy: -326.331 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.479 local terms energy: -183.450800 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 16.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -491.644863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.644863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.178334 (E_RNA) where: Base-Base interactions energy: -329.189 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.109 local terms energy: -177.880487 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -468.920420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.920420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.773926 (E_RNA) where: Base-Base interactions energy: -318.557 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.082 local terms energy: -165.134694 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -420.693793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.693793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.420517 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -141.060 Base-Backbone interact. energy: 0.007 local terms energy: -168.220344 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 22.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -365.617219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.617219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.549731 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -121.689 Base-Backbone interact. energy: -0.174 local terms energy: -139.542121 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 23.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -375.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.257406 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -122.672 Base-Backbone interact. energy: -1.170 local terms energy: -150.326007 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 30.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -349.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.024868 (E_RNA) where: Base-Base interactions energy: -218.201 where: short stacking energy: -112.976 Base-Backbone interact. energy: 1.788 local terms energy: -148.611965 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 15.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -282.297675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.297675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578153 (E_RNA) where: Base-Base interactions energy: -192.619 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.706 local terms energy: -124.253543 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 35.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -545.337558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998561 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -190.032 Base-Backbone interact. energy: -0.005 local terms energy: -197.452900 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 15.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -517.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.530010 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.181 local terms energy: -192.165922 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 14.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -496.410603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.410603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.304806 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -169.679 Base-Backbone interact. energy: 0.256 local terms energy: -185.679713 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 14.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -485.973991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.973991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587855 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.014 local terms energy: -169.594303 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -463.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.388340 (E_RNA) where: Base-Base interactions energy: -309.634 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.077 local terms energy: -168.676867 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -416.535255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.535255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.163264 (E_RNA) where: Base-Base interactions energy: -282.265 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.881 local terms energy: -161.016636 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 27.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -361.699669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.699669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.697217 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -111.392 Base-Backbone interact. energy: -1.576 local terms energy: -142.648681 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 30.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -385.084298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.084298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.186347 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.405 local terms energy: -151.982133 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 22.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -318.434112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.429823 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.357 local terms energy: -126.388976 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -325.828056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.828056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.703901 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.036 local terms energy: -133.913668 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 26.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -542.204848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585011 (E_RNA) where: Base-Base interactions energy: -358.151 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.293 local terms energy: -201.141754 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 17.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -524.475020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.475020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884953 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.750 local terms energy: -201.611113 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -495.332891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115652 (E_RNA) where: Base-Base interactions energy: -327.684 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.995 local terms energy: -175.436829 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -483.158522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.158522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.641260 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.241 local terms energy: -183.773850 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 19.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -476.917263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.917263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.520920 (E_RNA) where: Base-Base interactions energy: -325.791 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.031 local terms energy: -171.699131 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 20.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -425.054682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.054682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966880 (E_RNA) where: Base-Base interactions energy: -278.328 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.230 local terms energy: -164.409442 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 17.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -364.457582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337109 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.141 local terms energy: -150.766071 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 21.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -363.227927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.227927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.168508 (E_RNA) where: Base-Base interactions energy: -242.919 where: short stacking energy: -120.016 Base-Backbone interact. energy: -0.665 local terms energy: -149.583932 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 29.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -324.825228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.778985 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.626 local terms energy: -142.036566 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 29.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -290.483508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.483508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.638885 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.775 local terms energy: -114.137639 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 31.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -538.307935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.307935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172054 (E_RNA) where: Base-Base interactions energy: -352.051 where: short stacking energy: -178.480 Base-Backbone interact. energy: 0.409 local terms energy: -200.530562 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 13.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -523.310147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.310147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641053 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -182.600 Base-Backbone interact. energy: -0.211 local terms energy: -195.254542 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 20.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -507.026132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.026132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.980355 (E_RNA) where: Base-Base interactions energy: -328.543 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.120 local terms energy: -187.317067 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -488.637906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.242604 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.455 local terms energy: -179.100051 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 25.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -477.613195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.613195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.423132 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.475 local terms energy: -179.122356 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 17.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -391.963752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.963752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.722273 (E_RNA) where: Base-Base interactions energy: -248.866 where: short stacking energy: -123.864 Base-Backbone interact. energy: -0.454 local terms energy: -159.402799 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 16.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -428.116554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.116554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.631808 (E_RNA) where: Base-Base interactions energy: -289.951 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.103 local terms energy: -156.577829 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 18.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -369.962139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.962139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.495320 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.699 local terms energy: -137.882304 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 30.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -317.846894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.846894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.828306 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.256 local terms energy: -143.748497 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 26.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -321.058032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.058032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.745921 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -103.714 Base-Backbone interact. energy: 2.874 local terms energy: -113.649115 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 29.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -555.354377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842461 (E_RNA) where: Base-Base interactions energy: -361.578 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.003 local terms energy: -211.261893 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 17.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -527.290038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382156 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.132 local terms energy: -199.621960 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 19.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -502.616525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517506 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -183.134 Base-Backbone interact. energy: -0.038 local terms energy: -183.629782 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 19.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -497.580884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.973904 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.970 local terms energy: -176.356571 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 14.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -484.352781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266266 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -147.557 Base-Backbone interact. energy: 0.082 local terms energy: -194.251823 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 17.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -402.897043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.897043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.404004 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.595 local terms energy: -151.938853 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 21.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -378.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.048674 (E_RNA) where: Base-Base interactions energy: -275.374 where: short stacking energy: -113.750 Base-Backbone interact. energy: -1.422 local terms energy: -134.252846 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 32.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -410.580173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.915009 (E_RNA) where: Base-Base interactions energy: -286.995 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.345 local terms energy: -143.574941 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 20.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -376.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.045633 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -126.957 Base-Backbone interact. energy: 1.930 local terms energy: -143.217480 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 24.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -314.047618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.047618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.590710 (E_RNA) where: Base-Base interactions energy: -212.329 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.777 local terms energy: -127.484959 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 26.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -539.214232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.004418 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -180.990 Base-Backbone interact. energy: -0.097 local terms energy: -189.775736 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -526.175008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971962 (E_RNA) where: Base-Base interactions energy: -364.768 where: short stacking energy: -179.937 Base-Backbone interact. energy: -0.830 local terms energy: -180.374136 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -477.538162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.538162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.663282 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.016 local terms energy: -180.762680 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 19.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -494.455460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.480005 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.004 local terms energy: -184.395604 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -461.716944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.716944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067416 (E_RNA) where: Base-Base interactions energy: -310.155 where: short stacking energy: -153.580 Base-Backbone interact. energy: 0.097 local terms energy: -171.246629 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -378.631984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.631984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.159345 (E_RNA) where: Base-Base interactions energy: -253.690 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.691 local terms energy: -148.778330 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 24.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -450.103437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.103437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.683677 (E_RNA) where: Base-Base interactions energy: -302.923 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.133 local terms energy: -161.754057 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 14.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -394.964134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.964134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.221762 (E_RNA) where: Base-Base interactions energy: -283.092 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.561 local terms energy: -143.569198 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 32.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -354.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.607084 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -111.394 Base-Backbone interact. energy: 0.130 local terms energy: -139.850593 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 24.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -302.257349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.257349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.066796 (E_RNA) where: Base-Base interactions energy: -203.339 where: short stacking energy: -94.396 Base-Backbone interact. energy: 3.608 local terms energy: -137.335699 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 34.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -532.132442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696300 (E_RNA) where: Base-Base interactions energy: -349.589 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.006 local terms energy: -198.101057 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 15.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -516.645530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.648023 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.235 local terms energy: -194.099077 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 20.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -509.408324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.135556 (E_RNA) where: Base-Base interactions energy: -340.097 where: short stacking energy: -180.135 Base-Backbone interact. energy: -0.794 local terms energy: -183.245027 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 14.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -492.563849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.563849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.359287 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.315 local terms energy: -191.172389 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 13.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -461.457735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.764750 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.465 local terms energy: -177.310002 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 24.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -387.524013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.792716 (E_RNA) where: Base-Base interactions energy: -277.962 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.980 local terms energy: -132.851201 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 24.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -407.648934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.648934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058464 (E_RNA) where: Base-Base interactions energy: -275.237 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.057 local terms energy: -154.370164 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 21.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -391.907792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.311837 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.296 local terms energy: -149.620330 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 23.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -335.801852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.801852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.094293 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.126 local terms energy: -141.398460 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 34.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -288.477199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.477199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.262281 (E_RNA) where: Base-Base interactions energy: -185.040 where: short stacking energy: -91.262 Base-Backbone interact. energy: 2.180 local terms energy: -131.402979 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 25.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -541.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589350 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -187.874 Base-Backbone interact. energy: -0.581 local terms energy: -196.086654 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 16.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -527.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.396498 (E_RNA) where: Base-Base interactions energy: -347.245 where: short stacking energy: -182.332 Base-Backbone interact. energy: 0.394 local terms energy: -193.544933 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 12.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -498.600810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365393 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -174.975 Base-Backbone interact. energy: 0.360 local terms energy: -187.223158 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 17.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -469.997398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.997398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.656923 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -169.724 Base-Backbone interact. energy: 1.455 local terms energy: -181.123222 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 20.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -473.035676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.035676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.749643 (E_RNA) where: Base-Base interactions energy: -317.299 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.602 local terms energy: -168.849423 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 13.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -401.584602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.584602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.493835 (E_RNA) where: Base-Base interactions energy: -276.998 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.436 local terms energy: -149.059763 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 24.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -409.697728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.697728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.996978 (E_RNA) where: Base-Base interactions energy: -279.649 where: short stacking energy: -129.489 Base-Backbone interact. energy: -1.539 local terms energy: -153.809458 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 25.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -357.693046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.693046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.301383 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.233 local terms energy: -149.416692 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 27.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -347.701491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.701491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911875 (E_RNA) where: Base-Base interactions energy: -227.032 where: short stacking energy: -99.852 Base-Backbone interact. energy: -1.607 local terms energy: -150.273181 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 31.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -336.261704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.261704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.072229 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -108.962 Base-Backbone interact. energy: 2.019 local terms energy: -125.590407 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 27.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -545.117065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649269 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.018 local terms energy: -197.252807 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 17.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -538.320133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312342 (E_RNA) where: Base-Base interactions energy: -353.195 where: short stacking energy: -187.664 Base-Backbone interact. energy: -0.623 local terms energy: -197.494853 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 12.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -518.354526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.354526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119429 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -180.512 Base-Backbone interact. energy: -0.051 local terms energy: -186.242263 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -483.410790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.410790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.165134 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -167.218 Base-Backbone interact. energy: 0.395 local terms energy: -175.202149 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -467.818214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.711433 (E_RNA) where: Base-Base interactions energy: -316.218 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.366 local terms energy: -174.127419 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 22.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -408.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.055678 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.712 local terms energy: -159.213892 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -410.176452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.176452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840078 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -147.187 Base-Backbone interact. energy: 0.468 local terms energy: -142.069298 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 16.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -352.311259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.311259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.611961 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.116 local terms energy: -138.693237 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 22.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -299.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.627133 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -102.994 Base-Backbone interact. energy: 2.192 local terms energy: -133.388014 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 29.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -353.891471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.253299 (E_RNA) where: Base-Base interactions energy: -245.108 where: short stacking energy: -101.913 Base-Backbone interact. energy: 0.710 local terms energy: -139.139797 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 28.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -543.751746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.340080 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -182.757 Base-Backbone interact. energy: -0.615 local terms energy: -203.052065 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 13.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -525.473909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.473909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159557 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -178.168 Base-Backbone interact. energy: -0.038 local terms energy: -187.920805 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -502.263246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.263246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446707 (E_RNA) where: Base-Base interactions energy: -322.764 where: short stacking energy: -162.083 Base-Backbone interact. energy: -1.373 local terms energy: -190.309151 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 12.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -477.008402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250970 (E_RNA) where: Base-Base interactions energy: -317.787 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.208 local terms energy: -177.256666 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 18.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -455.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.888074 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -158.954 Base-Backbone interact. energy: 1.673 local terms energy: -173.326997 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 17.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -414.974995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.974995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.009097 (E_RNA) where: Base-Base interactions energy: -289.500 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.374 local terms energy: -150.423414 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 22.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -376.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.308767 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -117.186 Base-Backbone interact. energy: -1.256 local terms energy: -153.426588 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 27.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -369.708344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.036649 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -117.875 Base-Backbone interact. energy: -1.455 local terms energy: -138.900482 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 21.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -316.939963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.939963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784756 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -87.951 Base-Backbone interact. energy: -2.593 local terms energy: -117.694561 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 20.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -347.037933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250099 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -100.136 Base-Backbone interact. energy: -0.896 local terms energy: -128.657242 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 21.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -546.281638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335066 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.021 local terms energy: -189.987569 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 17.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -513.466190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.466190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445504 (E_RNA) where: Base-Base interactions energy: -337.843 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.818 local terms energy: -193.785228 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 18.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -505.512163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048650 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.029 local terms energy: -182.420948 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -461.656105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.656105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508373 (E_RNA) where: Base-Base interactions energy: -311.386 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.299 local terms energy: -171.824045 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 21.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -475.889624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.889624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433287 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.607 local terms energy: -180.418699 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 20.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -434.574196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.574196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.589670 (E_RNA) where: Base-Base interactions energy: -295.820 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.276 local terms energy: -157.718963 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 19.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -435.089753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.089753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.685599 (E_RNA) where: Base-Base interactions energy: -289.364 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.738 local terms energy: -166.583773 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 21.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -371.328771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.974419 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.930 local terms energy: -137.583715 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 19.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -372.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432378 (E_RNA) where: Base-Base interactions energy: -248.928 where: short stacking energy: -129.437 Base-Backbone interact. energy: -1.235 local terms energy: -151.322566 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 27.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -317.859507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.859507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.109719 (E_RNA) where: Base-Base interactions energy: -205.377 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.873 local terms energy: -128.859344 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -535.207934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.207934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.137631 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.118 local terms energy: -210.612054 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 15.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -524.724270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331667 (E_RNA) where: Base-Base interactions energy: -340.622 where: short stacking energy: -173.628 Base-Backbone interact. energy: 0.355 local terms energy: -200.065004 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 15.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -516.132479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537218 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.622 local terms energy: -179.370227 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -472.461551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.461551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.926174 (E_RNA) where: Base-Base interactions energy: -316.947 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.866 local terms energy: -177.113576 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 22.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -471.848279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722934 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.256 local terms energy: -159.578603 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 15.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -424.494180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.494180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147086 (E_RNA) where: Base-Base interactions energy: -280.229 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.755 local terms energy: -164.163082 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 20.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -412.846884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.846884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.869662 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.204 local terms energy: -165.058914 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 18.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -351.698039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.698039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745905 (E_RNA) where: Base-Base interactions energy: -241.793 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.607 local terms energy: -138.345866 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 29.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -333.575162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.575162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.467500 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -118.513 Base-Backbone interact. energy: -1.166 local terms energy: -145.800110 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 32.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -309.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.334445 (E_RNA) where: Base-Base interactions energy: -196.618 where: short stacking energy: -102.368 Base-Backbone interact. energy: -0.556 local terms energy: -138.160195 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 25.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -538.573768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797673 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -175.666 Base-Backbone interact. energy: -0.500 local terms energy: -195.837651 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -495.663630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830571 (E_RNA) where: Base-Base interactions energy: -322.905 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.554 local terms energy: -192.372030 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 20.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -482.249211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.392201 (E_RNA) where: Base-Base interactions energy: -324.096 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.473 local terms energy: -178.822999 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 21.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -513.158669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.158669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.937525 (E_RNA) where: Base-Base interactions energy: -341.170 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.508 local terms energy: -184.259005 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -446.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916525 (E_RNA) where: Base-Base interactions energy: -297.163 where: short stacking energy: -142.781 Base-Backbone interact. energy: -1.007 local terms energy: -167.747292 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -462.318598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.560575 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.121 local terms energy: -155.769076 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 16.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -410.122507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.122507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.635693 (E_RNA) where: Base-Base interactions energy: -275.577 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.394 local terms energy: -159.664711 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 25.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -338.059890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.795290 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.221 local terms energy: -136.961214 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 20.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -355.652352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.652352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105706 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -113.551 Base-Backbone interact. energy: 1.424 local terms energy: -135.061894 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 31.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -281.885774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.885774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.661607 (E_RNA) where: Base-Base interactions energy: -178.300 where: short stacking energy: -88.137 Base-Backbone interact. energy: -0.433 local terms energy: -129.927986 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 26.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -542.255792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.681049 (E_RNA) where: Base-Base interactions energy: -350.320 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.898 local terms energy: -203.462782 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -527.023032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.023032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739586 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.078 local terms energy: -192.285130 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -488.644753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.644753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.829952 (E_RNA) where: Base-Base interactions energy: -317.168 where: short stacking energy: -164.112 Base-Backbone interact. energy: -1.061 local terms energy: -196.601546 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 26.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -498.470087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.470087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741085 (E_RNA) where: Base-Base interactions energy: -335.788 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.268 local terms energy: -173.685810 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 11.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -416.093160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.093160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.506716 (E_RNA) where: Base-Base interactions energy: -284.480 where: short stacking energy: -138.880 Base-Backbone interact. energy: -1.846 local terms energy: -147.180844 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 17.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -437.669874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.669874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.458329 (E_RNA) where: Base-Base interactions energy: -289.764 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.646 local terms energy: -165.048537 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 17.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -403.878621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.878621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.999703 (E_RNA) where: Base-Base interactions energy: -271.037 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.779 local terms energy: -156.184191 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 24.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -370.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.445230 (E_RNA) where: Base-Base interactions energy: -244.601 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.599 local terms energy: -149.244707 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 24.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -375.792994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.792994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.496349 (E_RNA) where: Base-Base interactions energy: -250.685 where: short stacking energy: -137.678 Base-Backbone interact. energy: -1.280 local terms energy: -150.531125 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 26.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -304.614710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.614710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.925400 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.372 local terms energy: -130.929264 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 24.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -545.958725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768802 (E_RNA) where: Base-Base interactions energy: -353.183 where: short stacking energy: -182.879 Base-Backbone interact. energy: -0.443 local terms energy: -210.143033 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 17.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -526.574117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.816930 (E_RNA) where: Base-Base interactions energy: -339.509 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.239 local terms energy: -202.069000 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -507.899975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.268873 (E_RNA) where: Base-Base interactions energy: -329.534 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.272 local terms energy: -191.463050 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -469.673412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.673412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854636 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.332 local terms energy: -169.122533 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 21.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -466.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.664000 (E_RNA) where: Base-Base interactions energy: -297.870 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.289 local terms energy: -180.504792 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -407.579541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.579541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008474 (E_RNA) where: Base-Base interactions energy: -271.487 where: short stacking energy: -127.341 Base-Backbone interact. energy: 0.409 local terms energy: -154.930073 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 18.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -384.537000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.537000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.443043 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.117 local terms energy: -144.414581 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 28.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -370.773532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.965310 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -114.277 Base-Backbone interact. energy: 0.072 local terms energy: -139.549400 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 20.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -386.975022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.975022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.169398 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.795 local terms energy: -148.772709 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 22.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -311.729714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.729714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.515299 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -96.909 Base-Backbone interact. energy: -1.147 local terms energy: -137.012464 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 25.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -540.197489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910738 (E_RNA) where: Base-Base interactions energy: -357.194 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.003 local terms energy: -196.712975 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -516.900007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.877714 (E_RNA) where: Base-Base interactions energy: -343.714 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.037 local terms energy: -186.126762 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -520.634947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687053 (E_RNA) where: Base-Base interactions energy: -337.077 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.015 local terms energy: -199.595066 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -486.449126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.449126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836136 (E_RNA) where: Base-Base interactions energy: -327.590 where: short stacking energy: -171.106 Base-Backbone interact. energy: 0.105 local terms energy: -169.350912 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -452.556080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.556080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.980917 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.489 local terms energy: -167.736758 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 22.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -420.979535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.979535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.853429 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.405 local terms energy: -172.494593 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 21.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -377.449245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.449245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.938999 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -126.522 Base-Backbone interact. energy: 2.434 local terms energy: -144.751270 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 20.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -403.738259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.738259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.305338 (E_RNA) where: Base-Base interactions energy: -272.063 where: short stacking energy: -132.190 Base-Backbone interact. energy: 0.550 local terms energy: -153.792561 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 21.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -358.534292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.534292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.612228 (E_RNA) where: Base-Base interactions energy: -231.947 where: short stacking energy: -122.305 Base-Backbone interact. energy: 0.016 local terms energy: -147.681394 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 21.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -259.646882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.646882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015534 (E_RNA) where: Base-Base interactions energy: -159.940 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.832 local terms energy: -128.242913 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 29.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -528.908843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.908843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984212 (E_RNA) where: Base-Base interactions energy: -356.438 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.017 local terms energy: -185.529694 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 13.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -528.015908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279561 (E_RNA) where: Base-Base interactions energy: -346.905 where: short stacking energy: -179.921 Base-Backbone interact. energy: -0.004 local terms energy: -198.369982 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 17.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -504.722055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495664 (E_RNA) where: Base-Base interactions energy: -325.903 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.663 local terms energy: -190.930386 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -484.916286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420975 (E_RNA) where: Base-Base interactions energy: -325.089 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.005 local terms energy: -174.327182 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 14.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -450.194535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649730 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -152.082 Base-Backbone interact. energy: 0.377 local terms energy: -166.176491 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 17.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -444.571807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.739852 (E_RNA) where: Base-Base interactions energy: -288.910 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.086 local terms energy: -171.743769 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 16.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -385.196748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.057904 (E_RNA) where: Base-Base interactions energy: -266.474 where: short stacking energy: -124.940 Base-Backbone interact. energy: -0.950 local terms energy: -140.819676 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 22.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -395.238350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.033104 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -121.919 Base-Backbone interact. energy: -1.047 local terms energy: -143.496750 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 21.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -311.516339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.516339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060264 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -107.625 Base-Backbone interact. energy: -1.047 local terms energy: -129.663648 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 24.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -320.277571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.277571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242597 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.684 local terms energy: -134.253123 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 23.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -539.387044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827672 (E_RNA) where: Base-Base interactions energy: -347.335 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.120 local terms energy: -203.373281 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 11.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -528.830277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709086 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -178.914 Base-Backbone interact. energy: -0.003 local terms energy: -199.946187 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 14.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -488.869912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464451 (E_RNA) where: Base-Base interactions energy: -322.465 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.013 local terms energy: -177.986292 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -491.597046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.597046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284327 (E_RNA) where: Base-Base interactions energy: -334.818 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.529 local terms energy: -177.936470 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 21.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -396.377179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.904940 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.607 local terms energy: -156.950648 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 20.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -429.583684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.583684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.546103 (E_RNA) where: Base-Base interactions energy: -280.886 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.990 local terms energy: -169.670686 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 21.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -431.962785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.569213 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.346 local terms energy: -157.373409 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 17.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -386.153329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.153329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.791028 (E_RNA) where: Base-Base interactions energy: -266.450 where: short stacking energy: -130.367 Base-Backbone interact. energy: -1.170 local terms energy: -142.170461 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 23.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -338.284067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.284067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.152890 (E_RNA) where: Base-Base interactions energy: -217.386 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.202 local terms energy: -145.564316 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 24.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -335.348367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.348367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666478 (E_RNA) where: Base-Base interactions energy: -238.670 where: short stacking energy: -103.891 Base-Backbone interact. energy: 1.318 local terms energy: -122.314426 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 24.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -549.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281914 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -187.692 Base-Backbone interact. energy: 0.506 local terms energy: -202.874286 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 16.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -516.202657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543987 (E_RNA) where: Base-Base interactions energy: -346.658 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.292 local terms energy: -182.593616 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 13.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -499.414440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.414440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.338015 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -179.316 Base-Backbone interact. energy: -0.300 local terms energy: -175.423530 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 15.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -471.109608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.109608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.313323 (E_RNA) where: Base-Base interactions energy: -314.293 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.742 local terms energy: -179.278635 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 23.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -452.945066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.945066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576849 (E_RNA) where: Base-Base interactions energy: -301.146 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.003 local terms energy: -168.428565 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 16.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -431.201044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.201044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.305355 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -145.614 Base-Backbone interact. energy: 2.974 local terms energy: -170.855000 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 22.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -428.995278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.995278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.689291 (E_RNA) where: Base-Base interactions energy: -289.754 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.068 local terms energy: -153.867011 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 14.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -360.648650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.648650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747963 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -117.455 Base-Backbone interact. energy: 1.769 local terms energy: -160.393620 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 25.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -338.482591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.482591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.772125 (E_RNA) where: Base-Base interactions energy: -222.866 where: short stacking energy: -104.286 Base-Backbone interact. energy: -1.471 local terms energy: -142.435095 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 28.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -329.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.928777 (E_RNA) where: Base-Base interactions energy: -213.653 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.595 local terms energy: -136.680650 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 21.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -533.386729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928300 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.240 local terms energy: -208.083175 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -502.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.995895 (E_RNA) where: Base-Base interactions energy: -334.712 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.265 local terms energy: -186.019236 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 18.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -491.022534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.022534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271802 (E_RNA) where: Base-Base interactions energy: -321.401 where: short stacking energy: -170.929 Base-Backbone interact. energy: 0.474 local terms energy: -185.344979 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -460.899926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.899926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.879615 (E_RNA) where: Base-Base interactions energy: -299.260 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.301 local terms energy: -179.319392 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 17.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -456.170429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.798420 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.200 local terms energy: -173.254484 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -446.540147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.957366 (E_RNA) where: Base-Base interactions energy: -296.239 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.132 local terms energy: -169.586611 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 19.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -414.566930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.566930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.868218 (E_RNA) where: Base-Base interactions energy: -283.603 where: short stacking energy: -125.076 Base-Backbone interact. energy: 1.070 local terms energy: -152.335025 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -361.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814875 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.527 local terms energy: -143.764728 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 21.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -359.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.402184 (E_RNA) where: Base-Base interactions energy: -244.515 where: short stacking energy: -115.815 Base-Backbone interact. energy: -1.215 local terms energy: -140.671834 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 27.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -319.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.261021 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -109.648 Base-Backbone interact. energy: 3.380 local terms energy: -126.024137 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 20.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -544.017605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900643 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.007 local terms energy: -196.402056 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 17.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -528.798032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344125 (E_RNA) where: Base-Base interactions energy: -355.595 where: short stacking energy: -180.403 Base-Backbone interact. energy: -0.209 local terms energy: -189.540406 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 16.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -501.232238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631774 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.401 local terms energy: -184.429631 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -451.024624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.024624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.704477 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.655 local terms energy: -180.427316 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -463.649291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563552 (E_RNA) where: Base-Base interactions energy: -297.482 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.006 local terms energy: -181.075176 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 14.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -451.788743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.788743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.069214 (E_RNA) where: Base-Base interactions energy: -294.794 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.820 local terms energy: -174.455399 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 18.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -381.425688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.425688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.794059 (E_RNA) where: Base-Base interactions energy: -265.939 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.410 local terms energy: -154.444916 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 39.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -364.496337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.496337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627981 (E_RNA) where: Base-Base interactions energy: -241.970 where: short stacking energy: -136.684 Base-Backbone interact. energy: 0.143 local terms energy: -155.800310 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 33.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -298.970386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.962279 (E_RNA) where: Base-Base interactions energy: -205.854 where: short stacking energy: -95.728 Base-Backbone interact. energy: 0.246 local terms energy: -123.354008 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 29.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -288.842846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.842846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297039 (E_RNA) where: Base-Base interactions energy: -197.569 where: short stacking energy: -99.732 Base-Backbone interact. energy: -1.460 local terms energy: -128.268641 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 38.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -543.115557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744359 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -188.771 Base-Backbone interact. energy: -0.069 local terms energy: -191.874898 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -523.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168476 (E_RNA) where: Base-Base interactions energy: -341.993 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.298 local terms energy: -194.876847 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -505.133685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346734 (E_RNA) where: Base-Base interactions energy: -334.040 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.203 local terms energy: -186.103664 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 15.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -472.737802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.737802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977558 (E_RNA) where: Base-Base interactions energy: -307.594 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.033 local terms energy: -179.350686 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -440.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.047516 (E_RNA) where: Base-Base interactions energy: -295.733 where: short stacking energy: -145.361 Base-Backbone interact. energy: 0.249 local terms energy: -165.296893 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 16.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -476.012714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760129 (E_RNA) where: Base-Base interactions energy: -319.957 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.307 local terms energy: -175.495404 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -352.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.496185 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -103.826 Base-Backbone interact. energy: -1.113 local terms energy: -144.131511 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 27.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -354.925523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.925523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297963 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -118.263 Base-Backbone interact. energy: -1.092 local terms energy: -151.914636 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 32.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -346.590803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.590803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973325 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.566 local terms energy: -136.188994 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 24.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -319.630057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.630057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.859157 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -99.115 Base-Backbone interact. energy: 1.504 local terms energy: -138.176787 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 28.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -536.065003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212328 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.080 local terms energy: -198.612189 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -518.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.207274 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -175.889 Base-Backbone interact. energy: 0.176 local terms energy: -181.891888 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 13.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -496.710162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.710162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157208 (E_RNA) where: Base-Base interactions energy: -319.671 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.901 local terms energy: -187.585776 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -489.894935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720022 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.510 local terms energy: -172.162103 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 14.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -483.223789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259445 (E_RNA) where: Base-Base interactions energy: -340.364 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.073 local terms energy: -162.822046 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 20.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -433.627014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.627014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.618157 (E_RNA) where: Base-Base interactions energy: -297.956 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.700 local terms energy: -155.708080 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 19.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -388.977183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827004 (E_RNA) where: Base-Base interactions energy: -260.075 where: short stacking energy: -130.583 Base-Backbone interact. energy: 0.535 local terms energy: -149.286916 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 19.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -357.043258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099878 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.452 local terms energy: -152.312487 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 27.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -358.900346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.900346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.672729 (E_RNA) where: Base-Base interactions energy: -238.701 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.072 local terms energy: -144.899669 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 24.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -289.780582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.780582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.939515 (E_RNA) where: Base-Base interactions energy: -192.901 where: short stacking energy: -93.984 Base-Backbone interact. energy: -0.890 local terms energy: -127.148049 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 31.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -535.302966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.302966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062976 (E_RNA) where: Base-Base interactions energy: -354.797 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.360 local terms energy: -191.905995 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -515.020533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.433674 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.116 local terms energy: -199.867480 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -498.940920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.940920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.543284 (E_RNA) where: Base-Base interactions energy: -333.039 where: short stacking energy: -176.338 Base-Backbone interact. energy: -1.000 local terms energy: -177.504580 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 12.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -486.300077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.870722 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.214 local terms energy: -179.077102 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 20.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -458.880448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.880448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.703272 (E_RNA) where: Base-Base interactions energy: -291.017 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.474 local terms energy: -183.212174 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -444.852763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.852763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.913252 (E_RNA) where: Base-Base interactions energy: -285.209 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.029 local terms energy: -173.674695 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -386.714687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.212502 (E_RNA) where: Base-Base interactions energy: -248.605 where: short stacking energy: -127.662 Base-Backbone interact. energy: 0.516 local terms energy: -162.123500 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 23.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -373.621830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.887107 (E_RNA) where: Base-Base interactions energy: -253.959 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.066 local terms energy: -149.861924 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 30.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -289.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.638109 (E_RNA) where: Base-Base interactions energy: -195.206 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.490 local terms energy: -126.941573 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 33.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -283.825581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.825581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378197 (E_RNA) where: Base-Base interactions energy: -171.953 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.450 local terms energy: -141.975388 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 30.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -554.562350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689417 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.588 local terms energy: -211.907139 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -506.362050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.362050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.080163 (E_RNA) where: Base-Base interactions energy: -334.323 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.596 local terms energy: -187.160896 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 15.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -505.294363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966019 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.141 local terms energy: -188.212706 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -465.399943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.399943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459576 (E_RNA) where: Base-Base interactions energy: -308.248 where: short stacking energy: -163.083 Base-Backbone interact. energy: 0.856 local terms energy: -176.067732 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 18.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -448.709916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.709916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.666625 (E_RNA) where: Base-Base interactions energy: -298.681 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.016 local terms energy: -166.969252 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -447.976021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.976021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.705587 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -154.615 Base-Backbone interact. energy: -1.402 local terms energy: -159.861331 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 17.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -390.847393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.819975 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -128.632 Base-Backbone interact. energy: 0.606 local terms energy: -155.602000 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 18.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -358.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.915580 (E_RNA) where: Base-Base interactions energy: -257.922 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.056 local terms energy: -129.937401 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 29.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -355.439918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.439918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691955 (E_RNA) where: Base-Base interactions energy: -215.168 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.018 local terms energy: -157.506152 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 17.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -289.340704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.340704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.702916 (E_RNA) where: Base-Base interactions energy: -195.514 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.666 local terms energy: -120.522878 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 27.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -551.728997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.728997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997531 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -195.100 Base-Backbone interact. energy: -0.240 local terms energy: -204.128713 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 14.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -497.557021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.735248 (E_RNA) where: Base-Base interactions energy: -322.896 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.003 local terms energy: -187.836494 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 13.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -517.574422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014729 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.346 local terms energy: -194.827621 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 16.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -467.692616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.692616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858921 (E_RNA) where: Base-Base interactions energy: -292.068 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.335 local terms energy: -188.455795 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 13.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -440.729096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.729096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.242038 (E_RNA) where: Base-Base interactions energy: -290.590 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.300 local terms energy: -167.351928 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 17.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -459.479886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.220384 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -148.557 Base-Backbone interact. energy: -2.094 local terms energy: -171.051512 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -373.954649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.954649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.997821 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.718 local terms energy: -149.811825 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 25.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -368.691881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.691881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.492984 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.500 local terms energy: -144.089411 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 19.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -322.016893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.016893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120724 (E_RNA) where: Base-Base interactions energy: -192.117 where: short stacking energy: -83.691 Base-Backbone interact. energy: -1.832 local terms energy: -149.171642 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 21.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -334.770768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.770768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749456 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -109.608 Base-Backbone interact. energy: -1.298 local terms energy: -144.339282 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -551.637451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.637451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.662302 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.051 local terms energy: -199.339426 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -518.093962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.093962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428697 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -182.178 Base-Backbone interact. energy: -0.231 local terms energy: -195.136102 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 14.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -533.402367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353408 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -184.516 Base-Backbone interact. energy: -0.458 local terms energy: -189.504532 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 15.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -481.937291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.223967 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.941 local terms energy: -177.081624 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 15.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -459.306008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.738063 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -155.978 Base-Backbone interact. energy: -1.048 local terms energy: -146.457992 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 18.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -395.935021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.935021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.903981 (E_RNA) where: Base-Base interactions energy: -266.143 where: short stacking energy: -130.054 Base-Backbone interact. energy: -1.161 local terms energy: -154.599908 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 25.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -379.201729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.071488 (E_RNA) where: Base-Base interactions energy: -260.569 where: short stacking energy: -122.926 Base-Backbone interact. energy: -1.068 local terms energy: -148.434334 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 30.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -343.977129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.977129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.632720 (E_RNA) where: Base-Base interactions energy: -223.434 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.602 local terms energy: -140.596896 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 20.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -376.662892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.662892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.068462 (E_RNA) where: Base-Base interactions energy: -236.075 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.219 local terms energy: -163.773659 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 23.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -308.962020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.962020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.922082 (E_RNA) where: Base-Base interactions energy: -204.924 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.113 local terms energy: -132.885679 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 28.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -548.014001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238447 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.664 local terms energy: -204.869584 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 14.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -513.365475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.365475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042499 (E_RNA) where: Base-Base interactions energy: -338.091 where: short stacking energy: -179.983 Base-Backbone interact. energy: -0.692 local terms energy: -190.260027 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 15.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -494.317092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.317092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.827777 (E_RNA) where: Base-Base interactions energy: -318.030 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.089 local terms energy: -191.708785 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 15.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -497.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231073 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.638 local terms energy: -181.838783 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -462.398941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.398941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.549323 (E_RNA) where: Base-Base interactions energy: -307.243 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.148 local terms energy: -171.159017 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 16.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -433.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794435 (E_RNA) where: Base-Base interactions energy: -284.001 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.002 local terms energy: -162.845583 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -387.128564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.128564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.814801 (E_RNA) where: Base-Base interactions energy: -251.040 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.760 local terms energy: -158.014524 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 22.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -373.330297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.330297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.598751 (E_RNA) where: Base-Base interactions energy: -257.295 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.793 local terms energy: -132.511054 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 17.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -357.820715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.820715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.019926 (E_RNA) where: Base-Base interactions energy: -224.719 where: short stacking energy: -126.254 Base-Backbone interact. energy: 0.049 local terms energy: -158.349706 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 25.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -300.652491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.652491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.953253 (E_RNA) where: Base-Base interactions energy: -184.942 where: short stacking energy: -89.394 Base-Backbone interact. energy: 1.128 local terms energy: -136.138886 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 19.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -545.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070018 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -182.336 Base-Backbone interact. energy: -0.478 local terms energy: -188.534841 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 12.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -517.441082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.441082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883603 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.167 local terms energy: -185.159649 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: 17.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -485.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.387801 (E_RNA) where: Base-Base interactions energy: -329.725 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.158 local terms energy: -174.504194 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 19.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -495.328633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.328633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751918 (E_RNA) where: Base-Base interactions energy: -318.522 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.148 local terms energy: -190.081615 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 13.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -477.442535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.442535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369434 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.168 local terms energy: -188.896052 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 13.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -416.769584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.769584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.679884 (E_RNA) where: Base-Base interactions energy: -277.507 where: short stacking energy: -150.980 Base-Backbone interact. energy: -1.388 local terms energy: -161.784508 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 23.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -402.912651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.912651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.650953 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.362 local terms energy: -165.395022 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -347.795771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004985 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -117.394 Base-Backbone interact. energy: -2.096 local terms energy: -152.203813 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 30.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -312.720015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.284928 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -97.090 Base-Backbone interact. energy: -1.140 local terms energy: -141.659409 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 30.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -339.013127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.013127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.726175 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -111.910 Base-Backbone interact. energy: 0.021 local terms energy: -130.412838 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 19.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -555.624156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650582 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -190.751 Base-Backbone interact. energy: -0.497 local terms energy: -200.148639 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -496.554396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.554396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235292 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.622 local terms energy: -178.217504 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 16.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -493.988263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.988263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856759 (E_RNA) where: Base-Base interactions energy: -331.945 where: short stacking energy: -164.598 Base-Backbone interact. energy: -1.007 local terms energy: -181.905215 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 20.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -481.340128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667918 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.557 local terms energy: -170.538536 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 17.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -457.840421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.840421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666968 (E_RNA) where: Base-Base interactions energy: -310.001 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.108 local terms energy: -162.558398 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 14.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -403.063126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.063126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.347449 (E_RNA) where: Base-Base interactions energy: -272.415 where: short stacking energy: -109.237 Base-Backbone interact. energy: 0.362 local terms energy: -152.294151 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 21.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -375.285250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.285250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.630639 (E_RNA) where: Base-Base interactions energy: -236.519 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.055 local terms energy: -157.056201 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -351.300741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.300741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.196281 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -106.629 Base-Backbone interact. energy: 3.303 local terms energy: -141.536391 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 27.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -335.226877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.226877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.758706 (E_RNA) where: Base-Base interactions energy: -208.535 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.201 local terms energy: -152.022792 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 25.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -320.766215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434723 (E_RNA) where: Base-Base interactions energy: -207.283 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.827 local terms energy: -142.325487 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 29.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -534.735377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781817 (E_RNA) where: Base-Base interactions energy: -348.205 where: short stacking energy: -181.384 Base-Backbone interact. energy: -0.106 local terms energy: -198.470977 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -517.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122888 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.820 local terms energy: -184.640340 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 17.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -508.573259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.532116 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.349 local terms energy: -182.133220 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 17.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -460.263177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.263177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065596 (E_RNA) where: Base-Base interactions energy: -310.131 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.209 local terms energy: -167.725096 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 17.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -420.082010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.794778 (E_RNA) where: Base-Base interactions energy: -272.039 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.450 local terms energy: -168.378570 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 20.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -455.563934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.563934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067716 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -153.177 Base-Backbone interact. energy: 0.253 local terms energy: -178.820033 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 13.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -372.266811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.266811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.710092 (E_RNA) where: Base-Base interactions energy: -269.924 where: short stacking energy: -126.980 Base-Backbone interact. energy: -1.041 local terms energy: -131.745530 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 30.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -372.319748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.319748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.198572 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.228 local terms energy: -140.099663 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 25.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -342.077670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.871320 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.543 local terms energy: -111.414996 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 12.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -322.705764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.336737 (E_RNA) where: Base-Base interactions energy: -213.685 where: short stacking energy: -120.329 Base-Backbone interact. energy: -1.473 local terms energy: -139.179431 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 31.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -543.391779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030982 (E_RNA) where: Base-Base interactions energy: -336.484 where: short stacking energy: -189.323 Base-Backbone interact. energy: -0.486 local terms energy: -217.061718 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -520.409265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.409265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948867 (E_RNA) where: Base-Base interactions energy: -350.013 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.011 local terms energy: -188.924383 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -503.654687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.187653 (E_RNA) where: Base-Base interactions energy: -335.668 where: short stacking energy: -160.933 Base-Backbone interact. energy: -1.837 local terms energy: -176.972530 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -466.134776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.414634 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -155.794 Base-Backbone interact. energy: -1.332 local terms energy: -168.364870 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 18.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -409.605326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.605326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.361806 (E_RNA) where: Base-Base interactions energy: -278.101 where: short stacking energy: -126.043 Base-Backbone interact. energy: 1.457 local terms energy: -149.717359 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 16.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -435.685948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.685948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.038661 (E_RNA) where: Base-Base interactions energy: -297.278 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.894 local terms energy: -161.866311 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 24.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -390.505860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.505860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.854752 (E_RNA) where: Base-Base interactions energy: -294.247 where: short stacking energy: -129.139 Base-Backbone interact. energy: 1.263 local terms energy: -128.870097 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 31.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -354.490156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.490156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314461 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -120.880 Base-Backbone interact. energy: 1.775 local terms energy: -155.042633 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 27.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -337.702999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.702999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706804 (E_RNA) where: Base-Base interactions energy: -208.857 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.089 local terms energy: -150.760924 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 22.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -327.320752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.030901 (E_RNA) where: Base-Base interactions energy: -210.917 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.826 local terms energy: -137.287539 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 21.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -544.350372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.350372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267984 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -185.139 Base-Backbone interact. energy: -0.582 local terms energy: -196.303313 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 11.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -521.942749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.167412 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.007 local terms energy: -186.302996 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -512.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516668 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.022 local terms energy: -174.552617 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 13.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -457.878888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.878888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.980937 (E_RNA) where: Base-Base interactions energy: -306.110 where: short stacking energy: -157.078 Base-Backbone interact. energy: 0.442 local terms energy: -171.312945 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 19.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -457.659003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.655191 (E_RNA) where: Base-Base interactions energy: -296.971 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.544 local terms energy: -183.139818 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 22.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -405.675790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.675790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942204 (E_RNA) where: Base-Base interactions energy: -268.952 where: short stacking energy: -140.591 Base-Backbone interact. energy: 0.559 local terms energy: -161.549370 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 24.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -352.157287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.157287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.532726 (E_RNA) where: Base-Base interactions energy: -248.440 where: short stacking energy: -128.897 Base-Backbone interact. energy: 0.100 local terms energy: -132.193313 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 28.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -363.281308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.142054 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -101.745 Base-Backbone interact. energy: -1.298 local terms energy: -143.687164 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 30.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -349.155971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.155971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.567027 (E_RNA) where: Base-Base interactions energy: -221.501 where: short stacking energy: -110.395 Base-Backbone interact. energy: -2.255 local terms energy: -147.811787 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 22.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -289.432858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.432858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.885432 (E_RNA) where: Base-Base interactions energy: -187.715 where: short stacking energy: -101.074 Base-Backbone interact. energy: 1.724 local terms energy: -134.894279 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 31.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -533.508772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.993965 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -184.674 Base-Backbone interact. energy: -0.638 local terms energy: -196.263418 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -531.426204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.426204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228724 (E_RNA) where: Base-Base interactions energy: -348.255 where: short stacking energy: -178.771 Base-Backbone interact. energy: -0.015 local terms energy: -197.494838 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -58.548 Dist. restrs. and SS energy: 12.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -517.744924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926501 (E_RNA) where: Base-Base interactions energy: -351.432 where: short stacking energy: -166.008 Base-Backbone interact. energy: 0.347 local terms energy: -185.841317 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 19.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -474.710471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.710471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176001 (E_RNA) where: Base-Base interactions energy: -307.466 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.066 local terms energy: -178.643823 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -430.497338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483675 (E_RNA) where: Base-Base interactions energy: -287.688 where: short stacking energy: -146.191 Base-Backbone interact. energy: -1.202 local terms energy: -161.593711 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 19.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -419.031888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.031888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.139035 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.340 local terms energy: -166.662338 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 19.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -370.103770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.103770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283755 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.238 local terms energy: -154.407542 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 24.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -355.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.314827 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.310 local terms energy: -125.652815 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 16.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -355.831408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.831408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.644005 (E_RNA) where: Base-Base interactions energy: -245.077 where: short stacking energy: -112.479 Base-Backbone interact. energy: -1.509 local terms energy: -143.058243 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 33.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -294.753890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.074596 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -97.449 Base-Backbone interact. energy: 0.541 local terms energy: -118.717818 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 27.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -546.756223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.756223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991521 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -188.387 Base-Backbone interact. energy: -0.045 local terms energy: -204.101685 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 13.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -532.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634949 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.013 local terms energy: -203.795554 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 12.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -517.540563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.540563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.542784 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.493 local terms energy: -187.619784 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 17.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -475.331216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.331216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366989 (E_RNA) where: Base-Base interactions energy: -324.045 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.304 local terms energy: -164.017368 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 13.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -440.313280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.313280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.063063 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.389 local terms energy: -149.285918 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 15.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -424.974481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.974481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757787 (E_RNA) where: Base-Base interactions energy: -281.766 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.386 local terms energy: -162.605236 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -358.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.326086 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -106.436 Base-Backbone interact. energy: -1.097 local terms energy: -147.279444 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -343.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.831860 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -114.187 Base-Backbone interact. energy: -1.290 local terms energy: -141.491731 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 24.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -319.820539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.442082 (E_RNA) where: Base-Base interactions energy: -203.843 where: short stacking energy: -105.112 Base-Backbone interact. energy: -1.149 local terms energy: -144.450608 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 29.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -327.130126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596143 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -117.881 Base-Backbone interact. energy: -1.050 local terms energy: -144.191093 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 31.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -547.988779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444181 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.658 local terms energy: -196.492861 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -62.139 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -509.574682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.574682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306504 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.058 local terms energy: -186.611648 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 15.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -518.933518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.933518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422593 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -186.791 Base-Backbone interact. energy: -0.006 local terms energy: -184.755967 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -472.056729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.056729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.992691 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.327 local terms energy: -172.890266 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 11.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -435.593698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.593698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864118 (E_RNA) where: Base-Base interactions energy: -284.398 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.146 local terms energy: -164.320935 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 13.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -444.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.864178 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.786 local terms energy: -173.773716 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -377.572917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.572917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.296830 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.959 local terms energy: -151.755630 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 28.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -303.877254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.877254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.273902 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -109.976 Base-Backbone interact. energy: -1.023 local terms energy: -135.854184 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 25.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -302.270397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.270397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.372258 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -99.022 Base-Backbone interact. energy: -3.177 local terms energy: -128.094238 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 31.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -325.360447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.360447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.857487 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -101.764 Base-Backbone interact. energy: 0.145 local terms energy: -144.383799 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 16.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -543.232196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.232196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727240 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.176 local terms energy: -197.018225 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -524.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028258 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.388 local terms energy: -174.158157 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 18.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -509.101043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.101043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.601695 (E_RNA) where: Base-Base interactions energy: -341.303 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.099 local terms energy: -186.200249 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 18.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -466.410015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033138 (E_RNA) where: Base-Base interactions energy: -305.950 where: short stacking energy: -162.942 Base-Backbone interact. energy: 1.592 local terms energy: -174.715677 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -468.810304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.306874 (E_RNA) where: Base-Base interactions energy: -310.740 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.077 local terms energy: -175.490530 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 17.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -422.767789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.767789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.049855 (E_RNA) where: Base-Base interactions energy: -277.600 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.515 local terms energy: -156.934622 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -383.793671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.793671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.341581 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -125.836 Base-Backbone interact. energy: -1.221 local terms energy: -144.859651 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -309.704363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.704363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.818325 (E_RNA) where: Base-Base interactions energy: -208.283 where: short stacking energy: -111.898 Base-Backbone interact. energy: 0.050 local terms energy: -128.585635 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 27.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -345.217170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.217170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.764383 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -121.220 Base-Backbone interact. energy: 2.143 local terms energy: -135.680298 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 25.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -313.516668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.516668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.453867 (E_RNA) where: Base-Base interactions energy: -218.756 where: short stacking energy: -93.646 Base-Backbone interact. energy: 0.796 local terms energy: -126.494141 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 30.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -538.281804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.465531 (E_RNA) where: Base-Base interactions energy: -337.314 where: short stacking energy: -188.548 Base-Backbone interact. energy: -1.071 local terms energy: -209.738945 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -513.567119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.384911 (E_RNA) where: Base-Base interactions energy: -348.408 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.022 local terms energy: -181.955146 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 16.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -509.687295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.687295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078093 (E_RNA) where: Base-Base interactions energy: -344.460 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.067 local terms energy: -183.550454 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 18.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -462.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.415112 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -159.875 Base-Backbone interact. energy: -1.446 local terms energy: -177.134707 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 16.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -459.111668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.111668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.034514 (E_RNA) where: Base-Base interactions energy: -304.440 where: short stacking energy: -152.632 Base-Backbone interact. energy: 0.436 local terms energy: -172.030831 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 16.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -399.878757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.878757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.281181 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.865 local terms energy: -155.123515 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -421.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.554442 (E_RNA) where: Base-Base interactions energy: -260.420 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.488 local terms energy: -175.646575 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -390.460578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.460578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.835033 (E_RNA) where: Base-Base interactions energy: -265.290 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.133 local terms energy: -145.412355 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 20.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -312.343098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.343098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.959232 (E_RNA) where: Base-Base interactions energy: -198.985 where: short stacking energy: -92.555 Base-Backbone interact. energy: -0.401 local terms energy: -130.572797 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 17.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -285.992234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.992234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.740942 (E_RNA) where: Base-Base interactions energy: -201.635 where: short stacking energy: -108.806 Base-Backbone interact. energy: -0.590 local terms energy: -125.515318 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 41.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -537.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606143 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -186.513 Base-Backbone interact. energy: -0.070 local terms energy: -196.461443 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 13.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -531.564307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688394 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -184.674 Base-Backbone interact. energy: -0.117 local terms energy: -195.361835 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 17.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -515.431917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399357 (E_RNA) where: Base-Base interactions energy: -348.827 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.683 local terms energy: -181.889639 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -468.632887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296535 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.155 local terms energy: -175.769866 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 18.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -445.680631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.680631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.686516 (E_RNA) where: Base-Base interactions energy: -296.302 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.171 local terms energy: -174.213380 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 25.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -391.648691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.648691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.180894 (E_RNA) where: Base-Base interactions energy: -249.377 where: short stacking energy: -129.298 Base-Backbone interact. energy: -2.985 local terms energy: -159.818985 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 20.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -437.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.183132 (E_RNA) where: Base-Base interactions energy: -282.958 where: short stacking energy: -140.726 Base-Backbone interact. energy: 0.762 local terms energy: -172.987347 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -363.936998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.936998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.474677 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.236 local terms energy: -150.655744 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 24.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -350.084540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.084540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121188 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -114.086 Base-Backbone interact. energy: -1.045 local terms energy: -140.155949 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 26.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -287.417525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.993251 (E_RNA) where: Base-Base interactions energy: -188.928 where: short stacking energy: -98.648 Base-Backbone interact. energy: -1.064 local terms energy: -132.001727 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 34.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -546.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536625 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -179.215 Base-Backbone interact. energy: -0.900 local terms energy: -203.165440 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -511.064736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930338 (E_RNA) where: Base-Base interactions energy: -337.724 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.986 local terms energy: -186.219507 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -518.437536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.437536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663354 (E_RNA) where: Base-Base interactions energy: -345.469 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.623 local terms energy: -184.571786 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -455.797391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.797391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.086527 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.333 local terms energy: -161.055633 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 12.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -441.130721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.130721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.230733 (E_RNA) where: Base-Base interactions energy: -289.025 where: short stacking energy: -148.054 Base-Backbone interact. energy: -1.945 local terms energy: -166.259776 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -423.055827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.055827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.446671 (E_RNA) where: Base-Base interactions energy: -280.350 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.802 local terms energy: -163.644812 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 21.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -374.364481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.364481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.873525 (E_RNA) where: Base-Base interactions energy: -242.309 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.541 local terms energy: -157.023639 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 25.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -336.669393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.652903 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -126.622 Base-Backbone interact. energy: 0.272 local terms energy: -144.817794 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 22.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -350.267335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.267335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.736301 (E_RNA) where: Base-Base interactions energy: -242.806 where: short stacking energy: -125.697 Base-Backbone interact. energy: -2.496 local terms energy: -131.434505 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 26.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -302.431066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.431066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.142388 (E_RNA) where: Base-Base interactions energy: -192.423 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.315 local terms energy: -135.404313 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 25.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -528.591315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.321679 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -180.256 Base-Backbone interact. energy: 0.842 local terms energy: -196.812216 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 16.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -534.846135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555011 (E_RNA) where: Base-Base interactions energy: -353.853 where: short stacking energy: -185.294 Base-Backbone interact. energy: -0.413 local terms energy: -191.223020 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -517.331447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372357 (E_RNA) where: Base-Base interactions energy: -348.015 where: short stacking energy: -184.504 Base-Backbone interact. energy: -1.023 local terms energy: -187.560503 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 19.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -489.965731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536715 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.839 local terms energy: -188.255833 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -433.588104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.588104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.639160 (E_RNA) where: Base-Base interactions energy: -284.517 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.261 local terms energy: -163.861107 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 15.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -400.206702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.206702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.773470 (E_RNA) where: Base-Base interactions energy: -253.529 where: short stacking energy: -114.196 Base-Backbone interact. energy: 0.499 local terms energy: -168.743495 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 21.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -420.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374047 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.783 local terms energy: -163.014918 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 17.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -341.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254660 (E_RNA) where: Base-Base interactions energy: -229.145 where: short stacking energy: -97.963 Base-Backbone interact. energy: 2.932 local terms energy: -144.042267 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 28.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -341.687108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.633650 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -118.426 Base-Backbone interact. energy: 0.037 local terms energy: -133.491613 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 32.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -337.776209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.776209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820614 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -107.903 Base-Backbone interact. energy: -0.747 local terms energy: -143.995349 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 25.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -550.229308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.229308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731933 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -178.883 Base-Backbone interact. energy: 0.643 local terms energy: -209.443532 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -547.276322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527547 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -183.585 Base-Backbone interact. energy: -1.038 local terms energy: -198.791102 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -513.653483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.653483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397984 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.039 local terms energy: -185.103349 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: 16.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -476.345823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537417 (E_RNA) where: Base-Base interactions energy: -308.800 where: short stacking energy: -154.407 Base-Backbone interact. energy: -1.239 local terms energy: -182.498452 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -446.746036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.746036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.317031 (E_RNA) where: Base-Base interactions energy: -287.350 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.517 local terms energy: -174.449687 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -436.389673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.389673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084669 (E_RNA) where: Base-Base interactions energy: -287.919 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.230 local terms energy: -167.935215 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 19.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -409.341717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.202859 (E_RNA) where: Base-Base interactions energy: -283.766 where: short stacking energy: -139.964 Base-Backbone interact. energy: 0.225 local terms energy: -147.662160 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 21.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -355.071101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.071101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.505518 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -115.137 Base-Backbone interact. energy: 1.472 local terms energy: -134.218627 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 23.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -336.777303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.777303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.903386 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.209 local terms energy: -140.352954 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 26.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -331.617422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.088105 (E_RNA) where: Base-Base interactions energy: -221.759 where: short stacking energy: -114.047 Base-Backbone interact. energy: 1.448 local terms energy: -133.776771 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 22.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -538.335316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285617 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.050 local terms energy: -190.817469 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -532.353525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769328 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -180.242 Base-Backbone interact. energy: -0.133 local terms energy: -189.917383 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -519.892570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.892570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894069 (E_RNA) where: Base-Base interactions energy: -335.620 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.008 local terms energy: -197.265906 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 13.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -443.900658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.900658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068397 (E_RNA) where: Base-Base interactions energy: -290.233 where: short stacking energy: -143.202 Base-Backbone interact. energy: -1.181 local terms energy: -174.654420 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 22.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -442.942216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.632773 (E_RNA) where: Base-Base interactions energy: -279.035 where: short stacking energy: -141.503 Base-Backbone interact. energy: -1.764 local terms energy: -176.833096 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 14.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -399.092895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.092895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.320914 (E_RNA) where: Base-Base interactions energy: -257.029 where: short stacking energy: -121.464 Base-Backbone interact. energy: -1.200 local terms energy: -157.091113 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 16.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -397.876558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.636144 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.152 local terms energy: -153.502877 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 17.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -333.359540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574487 (E_RNA) where: Base-Base interactions energy: -221.291 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.446 local terms energy: -141.836868 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 30.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -320.721081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.721081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.054337 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -111.115 Base-Backbone interact. energy: 0.742 local terms energy: -140.231858 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 33.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -280.935256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.935256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010062 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.458 local terms energy: -121.740040 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 37.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -547.836485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825129 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -189.987 Base-Backbone interact. energy: -0.630 local terms energy: -196.013080 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -513.610717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178937 (E_RNA) where: Base-Base interactions energy: -334.545 where: short stacking energy: -171.414 Base-Backbone interact. energy: 0.489 local terms energy: -202.605435 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 22.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -512.612087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231562 (E_RNA) where: Base-Base interactions energy: -332.198 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.793 local terms energy: -191.240729 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -449.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.510418 (E_RNA) where: Base-Base interactions energy: -293.861 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.862 local terms energy: -169.787800 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 14.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -452.583094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.583094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106477 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.560 local terms energy: -165.185368 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -406.856010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.856010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.870002 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.207 local terms energy: -160.962670 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 20.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -375.973907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.900326 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -131.454 Base-Backbone interact. energy: -1.218 local terms energy: -152.619563 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 26.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -370.022576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.022576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.128742 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.962 local terms energy: -132.844845 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -337.352083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.352083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.290270 (E_RNA) where: Base-Base interactions energy: -230.843 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.833 local terms energy: -129.011513 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 22.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -264.535580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.535580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.236476 (E_RNA) where: Base-Base interactions energy: -168.706 where: short stacking energy: -92.150 Base-Backbone interact. energy: 1.188 local terms energy: -128.718802 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 31.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -540.211615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108859 (E_RNA) where: Base-Base interactions energy: -356.365 where: short stacking energy: -191.609 Base-Backbone interact. energy: -0.005 local terms energy: -194.739127 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -514.601775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.416418 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -156.370 Base-Backbone interact. energy: -1.119 local terms energy: -191.474766 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -505.912171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.880855 (E_RNA) where: Base-Base interactions energy: -323.058 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.248 local terms energy: -194.574913 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -444.415921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.415921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.286227 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -136.954 Base-Backbone interact. energy: 0.604 local terms energy: -164.851711 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 22.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -451.022439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.022439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765457 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -142.677 Base-Backbone interact. energy: -1.123 local terms energy: -172.644861 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 18.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -411.382556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.318016 (E_RNA) where: Base-Base interactions energy: -271.815 where: short stacking energy: -133.280 Base-Backbone interact. energy: 1.617 local terms energy: -159.119564 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 17.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -370.062625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.978604 (E_RNA) where: Base-Base interactions energy: -254.279 where: short stacking energy: -124.961 Base-Backbone interact. energy: -1.432 local terms energy: -139.266939 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 24.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -370.375273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.375273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821934 (E_RNA) where: Base-Base interactions energy: -238.070 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.159 local terms energy: -148.592322 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -334.310656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.310656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.357320 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.586 local terms energy: -134.456315 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 27.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -244.290188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.290188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.030444 (E_RNA) where: Base-Base interactions energy: -170.191 where: short stacking energy: -86.994 Base-Backbone interact. energy: -2.125 local terms energy: -114.714864 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 42.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -546.194684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.157781 (E_RNA) where: Base-Base interactions energy: -357.317 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.002 local terms energy: -197.838018 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -533.817651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299040 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -189.621 Base-Backbone interact. energy: -1.238 local terms energy: -192.834498 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 19.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -503.648794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.491293 (E_RNA) where: Base-Base interactions energy: -325.751 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.870 local terms energy: -188.869617 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -462.103769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.978667 (E_RNA) where: Base-Base interactions energy: -298.859 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.257 local terms energy: -177.863242 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 14.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -430.518493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.518493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.478773 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -144.480 Base-Backbone interact. energy: 0.688 local terms energy: -168.209914 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 18.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -421.182046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.182046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.932326 (E_RNA) where: Base-Base interactions energy: -293.754 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.338 local terms energy: -144.840068 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -394.446739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680864 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -117.115 Base-Backbone interact. energy: 0.146 local terms energy: -153.379975 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 24.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -373.259614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419495 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -124.172 Base-Backbone interact. energy: -1.890 local terms energy: -150.580220 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 20.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -356.205241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.205241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.171893 (E_RNA) where: Base-Base interactions energy: -232.236 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.385 local terms energy: -140.550556 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 16.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -291.757665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.757665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.144467 (E_RNA) where: Base-Base interactions energy: -186.218 where: short stacking energy: -85.665 Base-Backbone interact. energy: 0.669 local terms energy: -141.595842 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 35.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -544.049759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.049759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196736 (E_RNA) where: Base-Base interactions energy: -354.102 where: short stacking energy: -198.314 Base-Backbone interact. energy: -0.934 local terms energy: -197.160701 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -521.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.843531 (E_RNA) where: Base-Base interactions energy: -347.473 where: short stacking energy: -172.030 Base-Backbone interact. energy: 1.106 local terms energy: -191.476367 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 16.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -524.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.903044 (E_RNA) where: Base-Base interactions energy: -340.900 where: short stacking energy: -171.991 Base-Backbone interact. energy: 0.775 local terms energy: -196.778726 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -463.083566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.083566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658660 (E_RNA) where: Base-Base interactions energy: -286.139 where: short stacking energy: -151.970 Base-Backbone interact. energy: -1.496 local terms energy: -189.023386 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -436.658096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.445925 (E_RNA) where: Base-Base interactions energy: -302.682 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.630 local terms energy: -157.133529 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 23.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -432.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.453606 (E_RNA) where: Base-Base interactions energy: -296.602 where: short stacking energy: -137.050 Base-Backbone interact. energy: 0.365 local terms energy: -155.216557 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 18.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -356.797511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.545275 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.452 local terms energy: -146.016850 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 28.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -402.883225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.883225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.544329 (E_RNA) where: Base-Base interactions energy: -280.781 where: short stacking energy: -139.185 Base-Backbone interact. energy: 0.237 local terms energy: -147.000046 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 24.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -384.927677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960275 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.398 local terms energy: -153.460143 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 19.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -287.025175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.025175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318353 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -92.094 Base-Backbone interact. energy: 1.572 local terms energy: -116.387038 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 23.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -552.566731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740010 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.003 local terms energy: -199.373030 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -524.706996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579189 (E_RNA) where: Base-Base interactions energy: -346.464 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.222 local terms energy: -187.893011 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -508.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728384 (E_RNA) where: Base-Base interactions energy: -338.263 where: short stacking energy: -180.853 Base-Backbone interact. energy: -0.709 local terms energy: -184.756384 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -469.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887750 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.204 local terms energy: -181.463058 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 15.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -409.434620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.434620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.293660 (E_RNA) where: Base-Base interactions energy: -277.647 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.875 local terms energy: -160.772373 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 29.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -414.584856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.584856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.922643 (E_RNA) where: Base-Base interactions energy: -277.543 where: short stacking energy: -137.333 Base-Backbone interact. energy: 0.253 local terms energy: -154.632213 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 17.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -365.939303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.939303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.476643 (E_RNA) where: Base-Base interactions energy: -248.317 where: short stacking energy: -123.208 Base-Backbone interact. energy: -1.197 local terms energy: -140.962677 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 24.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -380.879382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.879382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.448270 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.360 local terms energy: -138.790241 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 17.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -373.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.366149 (E_RNA) where: Base-Base interactions energy: -249.478 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.332 local terms energy: -145.556255 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 22.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -290.681781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.681781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.063210 (E_RNA) where: Base-Base interactions energy: -179.709 where: short stacking energy: -91.636 Base-Backbone interact. energy: -1.065 local terms energy: -130.289261 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 20.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -535.539462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.539462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715598 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -183.643 Base-Backbone interact. energy: -0.623 local terms energy: -202.094556 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -532.941307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.425328 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -178.914 Base-Backbone interact. energy: -1.384 local terms energy: -186.153639 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -479.806391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.806391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770757 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -149.562 Base-Backbone interact. energy: 0.083 local terms energy: -182.878498 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -498.229422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.229422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.361322 (E_RNA) where: Base-Base interactions energy: -335.342 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.526 local terms energy: -180.660502 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -426.868414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.868414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.825530 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -136.314 Base-Backbone interact. energy: 1.269 local terms energy: -175.394795 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -402.213118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.213118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.615409 (E_RNA) where: Base-Base interactions energy: -284.912 where: short stacking energy: -136.785 Base-Backbone interact. energy: 2.101 local terms energy: -143.804113 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 24.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -396.723949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.723949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.165375 (E_RNA) where: Base-Base interactions energy: -261.344 where: short stacking energy: -115.643 Base-Backbone interact. energy: 0.076 local terms energy: -160.524775 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 24.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -375.342769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.342769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.787937 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -114.373 Base-Backbone interact. energy: 0.340 local terms energy: -154.869384 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 26.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -347.404174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553184 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -121.825 Base-Backbone interact. energy: -1.299 local terms energy: -143.540379 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 35.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -298.494159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.494159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.184168 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -102.314 Base-Backbone interact. energy: -1.040 local terms energy: -128.864947 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 28.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -536.161603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627639 (E_RNA) where: Base-Base interactions energy: -353.215 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.081 local terms energy: -194.331571 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -526.050724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.050724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624924 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -181.486 Base-Backbone interact. energy: -1.619 local terms energy: -185.892458 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 12.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -482.001485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451439 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.763 local terms energy: -175.069120 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -505.869286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.229572 (E_RNA) where: Base-Base interactions energy: -327.951 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.260 local terms energy: -195.017603 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 17.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -425.770162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.770162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.981115 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -148.476 Base-Backbone interact. energy: 2.664 local terms energy: -159.834087 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 16.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -418.588966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.864580 (E_RNA) where: Base-Base interactions energy: -278.641 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.138 local terms energy: -161.534844 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 20.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -397.636571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.636571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.325695 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.189 local terms energy: -146.740292 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 20.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -384.702868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.042312 (E_RNA) where: Base-Base interactions energy: -252.642 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.110 local terms energy: -161.290317 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 29.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -349.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.003171 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -123.391 Base-Backbone interact. energy: 2.025 local terms energy: -136.015283 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 23.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -294.394084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.394084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.446293 (E_RNA) where: Base-Base interactions energy: -200.591 where: short stacking energy: -106.338 Base-Backbone interact. energy: -1.111 local terms energy: -123.961718 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 29.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -525.453379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557611 (E_RNA) where: Base-Base interactions energy: -349.304 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.563 local terms energy: -188.691152 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 13.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -522.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472970 (E_RNA) where: Base-Base interactions energy: -333.937 where: short stacking energy: -169.402 Base-Backbone interact. energy: -1.066 local terms energy: -196.891981 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -512.788058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.788058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614330 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -172.809 Base-Backbone interact. energy: 0.288 local terms energy: -173.670841 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 16.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -459.225487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.225487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982767 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -154.204 Base-Backbone interact. energy: 2.544 local terms energy: -173.143684 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 17.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -452.719205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.719205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.227062 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.721 local terms energy: -164.289176 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 15.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -428.590031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484164 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -141.734 Base-Backbone interact. energy: 2.688 local terms energy: -154.177046 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 16.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -407.917147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.917147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.006514 (E_RNA) where: Base-Base interactions energy: -277.599 where: short stacking energy: -133.742 Base-Backbone interact. energy: 0.185 local terms energy: -146.592262 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 16.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -406.653978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.631800 (E_RNA) where: Base-Base interactions energy: -273.623 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.037 local terms energy: -158.972035 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 25.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -370.482064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.110216 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.299 local terms energy: -156.409576 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 29.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -294.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936980 (E_RNA) where: Base-Base interactions energy: -192.737 where: short stacking energy: -96.273 Base-Backbone interact. energy: -1.385 local terms energy: -125.815095 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 25.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -520.025501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749016 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.670 local terms energy: -189.801827 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: 13.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -539.502621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566718 (E_RNA) where: Base-Base interactions energy: -354.226 where: short stacking energy: -185.891 Base-Backbone interact. energy: -0.901 local terms energy: -192.440197 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -503.546603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.803164 (E_RNA) where: Base-Base interactions energy: -322.365 where: short stacking energy: -165.348 Base-Backbone interact. energy: -2.015 local terms energy: -195.423323 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 16.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -483.062172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833566 (E_RNA) where: Base-Base interactions energy: -317.279 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.023 local terms energy: -180.531737 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 14.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -443.965488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.965488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.185760 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -148.308 Base-Backbone interact. energy: 0.627 local terms energy: -170.046824 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 22.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -431.535648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.433415 (E_RNA) where: Base-Base interactions energy: -285.479 where: short stacking energy: -142.621 Base-Backbone interact. energy: 0.709 local terms energy: -162.700671 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 15.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -416.860798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.860798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.411511 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -139.843 Base-Backbone interact. energy: 1.971 local terms energy: -170.664171 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 14.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -370.227509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.764338 (E_RNA) where: Base-Base interactions energy: -242.475 where: short stacking energy: -128.928 Base-Backbone interact. energy: 0.845 local terms energy: -150.133786 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -368.702279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.583820 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.103 local terms energy: -141.802093 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 27.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -332.070981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.346832 (E_RNA) where: Base-Base interactions energy: -234.320 where: short stacking energy: -128.162 Base-Backbone interact. energy: 2.708 local terms energy: -127.734591 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 27.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -543.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656140 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -187.505 Base-Backbone interact. energy: -0.913 local terms energy: -201.912133 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -510.554319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.554319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440872 (E_RNA) where: Base-Base interactions energy: -341.074 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.143 local terms energy: -181.224152 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 11.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -497.946074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.946074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464172 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.427 local terms energy: -191.866840 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -475.637824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.637824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.957343 (E_RNA) where: Base-Base interactions energy: -308.142 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.330 local terms energy: -184.485490 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -450.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776418 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.356 local terms energy: -173.894266 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 16.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -427.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469600 (E_RNA) where: Base-Base interactions energy: -284.726 where: short stacking energy: -141.976 Base-Backbone interact. energy: 3.335 local terms energy: -166.535319 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 20.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -395.077589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.077589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.708118 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.141 local terms energy: -156.824167 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 18.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -381.678609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.678609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.381955 (E_RNA) where: Base-Base interactions energy: -251.221 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.252 local terms energy: -158.908773 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 28.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -378.779314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.779314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.963658 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -132.278 Base-Backbone interact. energy: -1.143 local terms energy: -144.059594 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -320.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.510839 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -100.034 Base-Backbone interact. energy: 4.595 local terms energy: -118.282010 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 26.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -553.145167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186990 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.725 local terms energy: -201.571408 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 12.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -511.353093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.353093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322218 (E_RNA) where: Base-Base interactions energy: -341.336 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.134 local terms energy: -181.938874 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -502.592482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131138 (E_RNA) where: Base-Base interactions energy: -337.560 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.400 local terms energy: -177.170684 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -473.104747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.388108 (E_RNA) where: Base-Base interactions energy: -325.182 where: short stacking energy: -165.493 Base-Backbone interact. energy: -1.354 local terms energy: -168.851962 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 22.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -448.821333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.176124 (E_RNA) where: Base-Base interactions energy: -302.088 where: short stacking energy: -153.359 Base-Backbone interact. energy: 0.752 local terms energy: -164.840107 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 17.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -421.259928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.252468 (E_RNA) where: Base-Base interactions energy: -277.198 where: short stacking energy: -140.425 Base-Backbone interact. energy: 1.781 local terms energy: -167.834895 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 21.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -379.181028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.846667 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -127.165 Base-Backbone interact. energy: 0.121 local terms energy: -163.714619 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 18.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -395.991971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.991971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.655888 (E_RNA) where: Base-Base interactions energy: -265.432 where: short stacking energy: -122.755 Base-Backbone interact. energy: 0.452 local terms energy: -151.480973 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 18.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -374.091337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.091337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.326972 (E_RNA) where: Base-Base interactions energy: -258.932 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.556 local terms energy: -142.838821 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 28.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -333.600499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.600499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.573876 (E_RNA) where: Base-Base interactions energy: -228.274 where: short stacking energy: -102.161 Base-Backbone interact. energy: -0.872 local terms energy: -131.428000 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 26.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -532.773611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168944 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -181.044 Base-Backbone interact. energy: -0.632 local terms energy: -196.497639 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 13.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -549.831189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603840 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -193.928 Base-Backbone interact. energy: -0.001 local terms energy: -202.672597 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -497.665999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.665999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068847 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.815 local terms energy: -164.722772 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -480.739586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.739586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.916877 (E_RNA) where: Base-Base interactions energy: -325.181 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.094 local terms energy: -176.340489 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 20.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -438.241261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.241261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.871114 (E_RNA) where: Base-Base interactions energy: -296.402 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.380 local terms energy: -160.246281 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 17.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -419.571743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.571743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426524 (E_RNA) where: Base-Base interactions energy: -263.070 where: short stacking energy: -137.798 Base-Backbone interact. energy: -1.416 local terms energy: -168.940176 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 13.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -420.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510043 (E_RNA) where: Base-Base interactions energy: -294.530 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.198 local terms energy: -146.483452 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 19.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -337.105918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.105918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.734029 (E_RNA) where: Base-Base interactions energy: -224.954 where: short stacking energy: -109.492 Base-Backbone interact. energy: 0.699 local terms energy: -144.478910 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 31.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -321.983280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.952167 (E_RNA) where: Base-Base interactions energy: -196.145 where: short stacking energy: -87.455 Base-Backbone interact. energy: 0.428 local terms energy: -147.236059 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 20.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -309.739531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.739531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.462377 (E_RNA) where: Base-Base interactions energy: -197.678 where: short stacking energy: -95.948 Base-Backbone interact. energy: -0.229 local terms energy: -137.555299 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 25.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -535.547394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878971 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -184.166 Base-Backbone interact. energy: -0.005 local terms energy: -196.187748 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 14.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -548.202103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775669 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -182.063 Base-Backbone interact. energy: -1.145 local terms energy: -206.584320 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -495.724973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678809 (E_RNA) where: Base-Base interactions energy: -346.825 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.101 local terms energy: -161.752521 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -454.715540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.715540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576129 (E_RNA) where: Base-Base interactions energy: -305.726 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.098 local terms energy: -167.751748 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 18.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -448.787774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.787774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077593 (E_RNA) where: Base-Base interactions energy: -306.056 where: short stacking energy: -152.519 Base-Backbone interact. energy: -1.614 local terms energy: -164.230257 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 21.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -422.212682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591339 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -130.845 Base-Backbone interact. energy: 0.977 local terms energy: -183.180053 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 19.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -403.418980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.823411 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.656 local terms energy: -163.303282 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 23.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -360.877369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.877369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.615181 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -124.014 Base-Backbone interact. energy: 1.163 local terms energy: -138.135740 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 20.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -327.482687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062030 (E_RNA) where: Base-Base interactions energy: -214.454 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.199 local terms energy: -142.409244 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 29.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -303.301318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.301318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227789 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -101.624 Base-Backbone interact. energy: -0.630 local terms energy: -127.242125 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 34.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -530.620166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480713 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -177.614 Base-Backbone interact. energy: -0.046 local terms energy: -192.016147 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -531.309367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009938 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.001 local terms energy: -197.576298 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -486.368460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.368460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.454312 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.609 local terms energy: -191.823333 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 21.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -468.886962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.886962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.711574 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.797 local terms energy: -167.536152 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 15.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -453.119956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.119956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.735490 (E_RNA) where: Base-Base interactions energy: -290.796 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.421 local terms energy: -178.964447 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 16.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -424.712134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.712134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.316961 (E_RNA) where: Base-Base interactions energy: -280.056 where: short stacking energy: -138.977 Base-Backbone interact. energy: -1.328 local terms energy: -167.485523 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 23.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -425.203147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.203147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.038690 (E_RNA) where: Base-Base interactions energy: -293.885 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.741 local terms energy: -149.412725 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 18.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -370.603694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.603694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137502 (E_RNA) where: Base-Base interactions energy: -243.789 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.385 local terms energy: -146.962937 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 20.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -318.638696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.638696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757465 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -104.222 Base-Backbone interact. energy: -0.174 local terms energy: -147.088859 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 26.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -321.543664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.984097 (E_RNA) where: Base-Base interactions energy: -225.243 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.594 local terms energy: -124.146953 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 28.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -529.525827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824142 (E_RNA) where: Base-Base interactions energy: -347.370 where: short stacking energy: -177.589 Base-Backbone interact. energy: -0.301 local terms energy: -197.153166 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -517.343471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.041970 (E_RNA) where: Base-Base interactions energy: -343.423 where: short stacking energy: -183.226 Base-Backbone interact. energy: -1.304 local terms energy: -184.314785 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 11.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -482.347207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.347207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723000 (E_RNA) where: Base-Base interactions energy: -320.010 where: short stacking energy: -164.808 Base-Backbone interact. energy: -1.233 local terms energy: -182.479931 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 21.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -468.449428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.449428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.493585 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -145.556 Base-Backbone interact. energy: -1.419 local terms energy: -172.510858 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -457.031742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.031742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.134273 (E_RNA) where: Base-Base interactions energy: -311.048 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.326 local terms energy: -163.759910 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 18.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -440.881616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.881616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440643 (E_RNA) where: Base-Base interactions energy: -294.342 where: short stacking energy: -132.325 Base-Backbone interact. energy: 0.664 local terms energy: -161.762340 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -389.228294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.228294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.502798 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -136.266 Base-Backbone interact. energy: 0.055 local terms energy: -151.725167 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 26.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -368.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.102454 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -122.977 Base-Backbone interact. energy: 1.077 local terms energy: -157.019185 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 28.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -293.620944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.620944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.139426 (E_RNA) where: Base-Base interactions energy: -211.455 where: short stacking energy: -92.661 Base-Backbone interact. energy: -1.641 local terms energy: -110.252873 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 28.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -344.539887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.539887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551859 (E_RNA) where: Base-Base interactions energy: -230.623 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.498 local terms energy: -141.430646 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 28.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -537.310556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476081 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -189.047 Base-Backbone interact. energy: -0.740 local terms energy: -191.704576 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 16.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -511.134169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.615932 (E_RNA) where: Base-Base interactions energy: -332.834 where: short stacking energy: -177.034 Base-Backbone interact. energy: -1.516 local terms energy: -188.265356 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -495.854574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412723 (E_RNA) where: Base-Base interactions energy: -331.286 where: short stacking energy: -162.426 Base-Backbone interact. energy: -2.465 local terms energy: -176.661681 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -471.242737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.242737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.376832 (E_RNA) where: Base-Base interactions energy: -321.576 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.149 local terms energy: -172.066357 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 22.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -456.675874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.343755 (E_RNA) where: Base-Base interactions energy: -310.954 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.298 local terms energy: -163.091792 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -435.833114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.833114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262757 (E_RNA) where: Base-Base interactions energy: -295.586 where: short stacking energy: -136.951 Base-Backbone interact. energy: 0.450 local terms energy: -162.127339 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 21.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -410.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808260 (E_RNA) where: Base-Base interactions energy: -280.244 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.028 local terms energy: -148.537048 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 18.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -389.416974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685285 (E_RNA) where: Base-Base interactions energy: -271.818 where: short stacking energy: -128.019 Base-Backbone interact. energy: -1.112 local terms energy: -135.755772 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 19.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -349.312261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.312261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.657367 (E_RNA) where: Base-Base interactions energy: -223.888 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.789 local terms energy: -145.979844 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 21.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -271.995329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.995329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.344812 (E_RNA) where: Base-Base interactions energy: -200.484 where: short stacking energy: -95.419 Base-Backbone interact. energy: 0.380 local terms energy: -101.784911 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 28.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -537.931563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709729 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -185.239 Base-Backbone interact. energy: -0.034 local terms energy: -188.544819 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -512.754356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807005 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -166.032 Base-Backbone interact. energy: 0.699 local terms energy: -178.181402 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -522.195131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.195131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262623 (E_RNA) where: Base-Base interactions energy: -333.524 where: short stacking energy: -189.324 Base-Backbone interact. energy: -0.887 local terms energy: -199.851116 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -464.683234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.499653 (E_RNA) where: Base-Base interactions energy: -300.409 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.743 local terms energy: -178.415527 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 14.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -448.851877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.851877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.210416 (E_RNA) where: Base-Base interactions energy: -304.467 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.723 local terms energy: -164.020227 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 20.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -429.016645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.016645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392500 (E_RNA) where: Base-Base interactions energy: -295.648 where: short stacking energy: -140.874 Base-Backbone interact. energy: -1.328 local terms energy: -153.417264 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 21.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -385.869272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.869272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.914578 (E_RNA) where: Base-Base interactions energy: -248.159 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.075 local terms energy: -158.680252 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 21.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -370.667372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.667372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.839927 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.141 local terms energy: -134.939383 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 26.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -363.415851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.415851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.322353 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.059 local terms energy: -141.477585 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 19.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -260.605945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.605945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352512 (E_RNA) where: Base-Base interactions energy: -164.926 where: short stacking energy: -90.350 Base-Backbone interact. energy: 3.716 local terms energy: -135.163211 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 35.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -545.956742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.956742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972146 (E_RNA) where: Base-Base interactions energy: -358.587 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.903 local terms energy: -204.703129 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 18.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -508.077693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.077693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.898112 (E_RNA) where: Base-Base interactions energy: -334.302 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.537 local terms energy: -185.059916 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -523.205395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.205395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.219621 (E_RNA) where: Base-Base interactions energy: -327.488 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.075 local terms energy: -202.656381 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -467.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939555 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.263 local terms energy: -162.099291 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 16.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -472.961579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.961579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.003500 (E_RNA) where: Base-Base interactions energy: -312.338 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.403 local terms energy: -178.262849 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 18.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -376.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964929 (E_RNA) where: Base-Base interactions energy: -267.188 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.187 local terms energy: -132.590318 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 23.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -397.966071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.966071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.091019 (E_RNA) where: Base-Base interactions energy: -276.290 where: short stacking energy: -132.919 Base-Backbone interact. energy: 0.314 local terms energy: -148.114797 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 26.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -347.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.432516 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.648 local terms energy: -143.828310 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 22.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -369.409093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.409093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.300064 (E_RNA) where: Base-Base interactions energy: -249.842 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.023 local terms energy: -144.435294 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 24.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -275.505369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.505369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.804767 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -86.317 Base-Backbone interact. energy: 1.467 local terms energy: -125.926165 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 28.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -543.312922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419606 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -181.508 Base-Backbone interact. energy: -0.003 local terms energy: -201.977763 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 11.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -531.286580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755015 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -166.499 Base-Backbone interact. energy: -1.264 local terms energy: -186.275652 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -525.505466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.505466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078106 (E_RNA) where: Base-Base interactions energy: -344.044 where: short stacking energy: -180.248 Base-Backbone interact. energy: -0.219 local terms energy: -190.815656 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -471.224481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.224481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.888789 (E_RNA) where: Base-Base interactions energy: -320.524 where: short stacking energy: -152.123 Base-Backbone interact. energy: 0.333 local terms energy: -169.102366 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 17.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -466.847000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.847000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209456 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -162.890 Base-Backbone interact. energy: -1.019 local terms energy: -178.682385 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 21.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -394.082370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.468229 (E_RNA) where: Base-Base interactions energy: -272.993 where: short stacking energy: -138.110 Base-Backbone interact. energy: 1.347 local terms energy: -146.822675 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 24.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -388.153630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.153630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.460963 (E_RNA) where: Base-Base interactions energy: -254.536 where: short stacking energy: -129.494 Base-Backbone interact. energy: -2.536 local terms energy: -159.540176 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 26.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -379.452991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.452991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.352145 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.178 local terms energy: -146.514319 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 16.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -315.968510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.968510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.856797 (E_RNA) where: Base-Base interactions energy: -215.878 where: short stacking energy: -113.091 Base-Backbone interact. energy: 1.468 local terms energy: -122.447000 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 20.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -283.322467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.836716 (E_RNA) where: Base-Base interactions energy: -195.251 where: short stacking energy: -77.134 Base-Backbone interact. energy: -1.273 local terms energy: -114.312175 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 27.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -536.785860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392513 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.377 local terms energy: -205.752393 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 16.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -515.392098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.392098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412266 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -157.246 Base-Backbone interact. energy: -1.141 local terms energy: -199.206911 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -525.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103195 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -185.457 Base-Backbone interact. energy: 0.591 local terms energy: -193.517761 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -465.271237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.730218 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.182 local terms energy: -180.464257 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 24.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -461.883885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.883885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965067 (E_RNA) where: Base-Base interactions energy: -305.772 where: short stacking energy: -149.161 Base-Backbone interact. energy: 1.787 local terms energy: -179.806649 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 21.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -431.744017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.744017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.326579 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.214 local terms energy: -165.941778 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 20.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -413.209363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.209363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.529527 (E_RNA) where: Base-Base interactions energy: -296.949 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.641 local terms energy: -142.939854 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 27.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -345.501455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.501455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.676732 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.475 local terms energy: -147.906877 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 27.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -360.650134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.650134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.912676 (E_RNA) where: Base-Base interactions energy: -229.531 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.519 local terms energy: -154.863084 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 24.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -266.029242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.029242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241426 (E_RNA) where: Base-Base interactions energy: -171.293 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.434 local terms energy: -127.514957 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 33.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -529.441012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.442291 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -174.028 Base-Backbone interact. energy: -1.399 local terms energy: -201.738174 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -536.464487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182415 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -180.360 Base-Backbone interact. energy: -0.182 local terms energy: -204.813187 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -486.264727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278901 (E_RNA) where: Base-Base interactions energy: -315.608 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.934 local terms energy: -181.737258 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 12.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -468.390318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.390318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.417633 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -132.032 Base-Backbone interact. energy: 0.389 local terms energy: -168.217583 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -458.146526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.146526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.759021 (E_RNA) where: Base-Base interactions energy: -305.650 where: short stacking energy: -162.404 Base-Backbone interact. energy: 1.266 local terms energy: -171.375190 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -445.795298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.795298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.420964 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -149.516 Base-Backbone interact. energy: -1.298 local terms energy: -164.587715 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 18.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -431.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.999665 (E_RNA) where: Base-Base interactions energy: -291.842 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.155 local terms energy: -157.002698 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 17.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -379.958686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.958686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.013830 (E_RNA) where: Base-Base interactions energy: -242.808 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.296 local terms energy: -159.910673 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 23.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -337.765205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.765205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.959293 (E_RNA) where: Base-Base interactions energy: -225.116 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.675 local terms energy: -133.168192 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 21.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -243.640251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.640251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.324627 (E_RNA) where: Base-Base interactions energy: -155.551 where: short stacking energy: -68.450 Base-Backbone interact. energy: -3.051 local terms energy: -116.722967 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 31.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -552.509183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093632 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -201.081 Base-Backbone interact. energy: -0.038 local terms energy: -204.653816 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -533.052313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.052313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.887027 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.185 local terms energy: -196.737957 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -470.356290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.580437 (E_RNA) where: Base-Base interactions energy: -310.857 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.406 local terms energy: -177.317590 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 18.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -487.331013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.358333 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -169.926 Base-Backbone interact. energy: -2.188 local terms energy: -182.157276 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 17.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -461.281014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.577977 (E_RNA) where: Base-Base interactions energy: -309.775 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.380 local terms energy: -166.422782 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 15.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -435.362061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.362061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.821928 (E_RNA) where: Base-Base interactions energy: -286.949 where: short stacking energy: -129.751 Base-Backbone interact. energy: -0.171 local terms energy: -166.701875 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 18.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -427.235064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.235064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496401 (E_RNA) where: Base-Base interactions energy: -287.209 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.062 local terms energy: -156.225772 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 16.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -345.483058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.483058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.897114 (E_RNA) where: Base-Base interactions energy: -228.436 where: short stacking energy: -129.351 Base-Backbone interact. energy: -1.208 local terms energy: -139.252611 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 23.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -345.416796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.416796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.152289 (E_RNA) where: Base-Base interactions energy: -224.222 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.749 local terms energy: -148.181093 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 27.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -242.400317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.400317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.852366 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -63.899 Base-Backbone interact. energy: -0.030 local terms energy: -117.383098 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 37.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -542.513630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.513630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873982 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -189.559 Base-Backbone interact. energy: -0.009 local terms energy: -195.987695 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 14.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -494.187110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105799 (E_RNA) where: Base-Base interactions energy: -334.136 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.020 local terms energy: -174.949719 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 14.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -504.108015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.108015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180097 (E_RNA) where: Base-Base interactions energy: -338.730 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.011 local terms energy: -182.439156 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 17.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -479.329977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.329977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.260497 (E_RNA) where: Base-Base interactions energy: -310.574 where: short stacking energy: -167.874 Base-Backbone interact. energy: 0.714 local terms energy: -189.400559 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 19.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -488.209256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.923327 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -153.530 Base-Backbone interact. energy: -1.713 local terms energy: -187.799929 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 18.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -437.224004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.764725 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -144.489 Base-Backbone interact. energy: 2.184 local terms energy: -162.182028 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -426.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546288 (E_RNA) where: Base-Base interactions energy: -278.895 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.450 local terms energy: -167.201599 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 20.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -371.218011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.218011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.877655 (E_RNA) where: Base-Base interactions energy: -244.579 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.209 local terms energy: -154.088993 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 27.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -334.538004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.538004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.385762 (E_RNA) where: Base-Base interactions energy: -227.363 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.170 local terms energy: -132.851958 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 25.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -237.442238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.442238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.272757 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -83.031 Base-Backbone interact. energy: -1.589 local terms energy: -97.520369 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 42.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -551.482026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716007 (E_RNA) where: Base-Base interactions energy: -365.496 where: short stacking energy: -195.897 Base-Backbone interact. energy: -0.160 local terms energy: -200.060004 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 14.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -484.459202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.459202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.929155 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.907 local terms energy: -175.328718 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 18.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -509.470718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.470718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.819026 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.282 local terms energy: -191.923867 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -452.128092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.128092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810956 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -147.726 Base-Backbone interact. energy: -1.147 local terms energy: -170.946407 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 16.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -470.840768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.840768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.217656 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -146.309 Base-Backbone interact. energy: -1.260 local terms energy: -178.158121 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -426.964866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.964866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.339958 (E_RNA) where: Base-Base interactions energy: -293.688 where: short stacking energy: -144.093 Base-Backbone interact. energy: 0.652 local terms energy: -150.665529 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 14.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -384.584614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.584614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.379647 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.806 local terms energy: -149.557190 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -401.809409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.809409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.762778 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.283 local terms energy: -161.068271 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 20.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -348.872652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.872652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638337 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -117.651 Base-Backbone interact. energy: -1.353 local terms energy: -136.426064 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 26.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -298.377939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.377939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912173 (E_RNA) where: Base-Base interactions energy: -198.385 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.641 local terms energy: -122.885452 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 23.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -543.014990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.014990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722497 (E_RNA) where: Base-Base interactions energy: -355.768 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.173 local terms energy: -198.781076 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -523.714656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.288768 (E_RNA) where: Base-Base interactions energy: -342.257 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.318 local terms energy: -198.712968 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 17.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -478.491379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.491379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933440 (E_RNA) where: Base-Base interactions energy: -315.650 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.843 local terms energy: -183.748114 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 20.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -472.156235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651153 (E_RNA) where: Base-Base interactions energy: -316.363 where: short stacking energy: -157.871 Base-Backbone interact. energy: -1.976 local terms energy: -168.311602 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -449.302966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.302966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.493956 (E_RNA) where: Base-Base interactions energy: -312.014 where: short stacking energy: -142.014 Base-Backbone interact. energy: -1.497 local terms energy: -156.938594 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 20.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -414.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.355946 (E_RNA) where: Base-Base interactions energy: -270.757 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.047 local terms energy: -163.552185 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 20.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -382.820265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.820265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019785 (E_RNA) where: Base-Base interactions energy: -241.702 where: short stacking energy: -116.230 Base-Backbone interact. energy: -1.021 local terms energy: -163.296786 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 23.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -412.914828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.515020 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.381 local terms energy: -162.767488 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 28.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -326.247157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599712 (E_RNA) where: Base-Base interactions energy: -210.846 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.517 local terms energy: -140.236273 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 25.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -302.328808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.091414 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.826 local terms energy: -130.521936 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 29.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -536.448101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.448101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991946 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.023 local terms energy: -195.950855 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -525.348283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.547723 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.008 local terms energy: -202.203907 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 21.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -468.157600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.157600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997175 (E_RNA) where: Base-Base interactions energy: -302.088 where: short stacking energy: -146.587 Base-Backbone interact. energy: 0.993 local terms energy: -189.904040 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 22.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -472.306714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.306714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252337 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.835 local terms energy: -167.610165 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 13.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -437.668130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.668130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.227528 (E_RNA) where: Base-Base interactions energy: -287.887 where: short stacking energy: -142.314 Base-Backbone interact. energy: -1.221 local terms energy: -169.119281 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 20.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -420.439707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.439707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.652595 (E_RNA) where: Base-Base interactions energy: -285.151 where: short stacking energy: -147.765 Base-Backbone interact. energy: 4.966 local terms energy: -160.467887 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 20.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -403.298055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.658136 (E_RNA) where: Base-Base interactions energy: -265.477 where: short stacking energy: -138.920 Base-Backbone interact. energy: -1.014 local terms energy: -153.167213 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 16.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -382.554411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.122957 (E_RNA) where: Base-Base interactions energy: -254.990 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.540 local terms energy: -152.592940 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 25.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -343.104126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.104126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509859 (E_RNA) where: Base-Base interactions energy: -232.053 where: short stacking energy: -111.122 Base-Backbone interact. energy: -1.687 local terms energy: -127.769709 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 18.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -337.091234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.091234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.391857 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -111.369 Base-Backbone interact. energy: 1.826 local terms energy: -140.558569 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 30.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -548.909198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.909198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921547 (E_RNA) where: Base-Base interactions energy: -353.791 where: short stacking energy: -186.233 Base-Backbone interact. energy: -0.936 local terms energy: -202.194456 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -521.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139775 (E_RNA) where: Base-Base interactions energy: -338.207 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.020 local terms energy: -200.912757 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 17.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -467.649801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.649801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854222 (E_RNA) where: Base-Base interactions energy: -308.861 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.253 local terms energy: -178.718014 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 19.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -510.823237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226774 (E_RNA) where: Base-Base interactions energy: -338.105 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.602 local terms energy: -182.520436 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -433.370345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.370345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.048439 (E_RNA) where: Base-Base interactions energy: -285.244 where: short stacking energy: -132.873 Base-Backbone interact. energy: 1.021 local terms energy: -169.876234 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 20.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -447.239101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.239101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360871 (E_RNA) where: Base-Base interactions energy: -292.308 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.301 local terms energy: -175.751528 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 21.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -435.655566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.655566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.125699 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -148.904 Base-Backbone interact. energy: -1.272 local terms energy: -172.669866 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 17.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -382.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.594255 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -128.067 Base-Backbone interact. energy: 1.127 local terms energy: -153.794803 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 28.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -349.346734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.346734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.314263 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -104.706 Base-Backbone interact. energy: 0.815 local terms energy: -144.744688 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 23.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -296.472149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555583 (E_RNA) where: Base-Base interactions energy: -192.073 where: short stacking energy: -98.647 Base-Backbone interact. energy: -2.051 local terms energy: -133.432139 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 31.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -541.439389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.439389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224530 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -188.137 Base-Backbone interact. energy: -1.476 local terms energy: -205.412163 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -505.829807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.829807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.634756 (E_RNA) where: Base-Base interactions energy: -332.838 where: short stacking energy: -168.765 Base-Backbone interact. energy: 0.620 local terms energy: -185.417350 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -491.132583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.132583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.026955 (E_RNA) where: Base-Base interactions energy: -325.345 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.628 local terms energy: -177.054209 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -463.634084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377234 (E_RNA) where: Base-Base interactions energy: -314.960 where: short stacking energy: -156.472 Base-Backbone interact. energy: 1.231 local terms energy: -172.647450 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 22.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -448.877893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.877893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.250760 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -146.937 Base-Backbone interact. energy: 0.513 local terms energy: -160.253961 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 20.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -465.480727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.480727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529970 (E_RNA) where: Base-Base interactions energy: -304.640 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.024 local terms energy: -179.866479 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 19.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -407.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.776497 (E_RNA) where: Base-Base interactions energy: -273.649 where: short stacking energy: -146.602 Base-Backbone interact. energy: -1.083 local terms energy: -153.044293 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 20.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -375.597632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.597632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.805197 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.329 local terms energy: -151.021103 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 19.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -345.457909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.457909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.176201 (E_RNA) where: Base-Base interactions energy: -243.934 where: short stacking energy: -104.684 Base-Backbone interact. energy: -0.540 local terms energy: -129.702054 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 28.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -291.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.402749 (E_RNA) where: Base-Base interactions energy: -212.095 where: short stacking energy: -112.486 Base-Backbone interact. energy: 1.385 local terms energy: -124.692478 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 43.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -540.195832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076150 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.096 local terms energy: -196.859288 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -498.544513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.543269 (E_RNA) where: Base-Base interactions energy: -335.951 where: short stacking energy: -166.359 Base-Backbone interact. energy: 1.638 local terms energy: -178.229716 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 13.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -519.354431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150665 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.537 local terms energy: -188.613318 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -468.241623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.241623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.797063 (E_RNA) where: Base-Base interactions energy: -316.347 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.532 local terms energy: -169.918205 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 18.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -444.264212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.264212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730143 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -131.266 Base-Backbone interact. energy: 0.569 local terms energy: -172.848766 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 20.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -450.588136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.588136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413378 (E_RNA) where: Base-Base interactions energy: -291.061 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.083 local terms energy: -173.268740 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -379.523557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.523557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.046105 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.351 local terms energy: -152.712910 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 22.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -316.768052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.768052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952197 (E_RNA) where: Base-Base interactions energy: -220.389 where: short stacking energy: -111.917 Base-Backbone interact. energy: 3.775 local terms energy: -125.338289 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 25.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -376.860742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.860742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.771855 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.433 local terms energy: -148.648718 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 27.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -296.183109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.183109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089765 (E_RNA) where: Base-Base interactions energy: -210.386 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.031 local terms energy: -120.672638 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 34.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -555.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647571 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -187.593 Base-Backbone interact. energy: -1.402 local terms energy: -204.094955 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -497.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.337320 (E_RNA) where: Base-Base interactions energy: -329.950 where: short stacking energy: -153.442 Base-Backbone interact. energy: -2.079 local terms energy: -183.308630 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 17.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -505.137735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.137735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819015 (E_RNA) where: Base-Base interactions energy: -320.524 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.205 local terms energy: -196.090230 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -434.073579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.073579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.244528 (E_RNA) where: Base-Base interactions energy: -279.225 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.591 local terms energy: -174.428524 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 20.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -458.557629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.141994 (E_RNA) where: Base-Base interactions energy: -298.417 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.372 local terms energy: -174.353332 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 14.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -402.548740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.548740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.329837 (E_RNA) where: Base-Base interactions energy: -271.493 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.480 local terms energy: -150.357409 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -350.502726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.502726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.561155 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.242 local terms energy: -152.696903 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 25.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -383.391310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.501273 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -127.187 Base-Backbone interact. energy: 0.490 local terms energy: -148.796000 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 28.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -390.516541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.458931 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -133.144 Base-Backbone interact. energy: 0.611 local terms energy: -144.948104 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 27.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -301.668259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.668259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783838 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.137 local terms energy: -135.713216 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 30.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -548.538213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738326 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -183.266 Base-Backbone interact. energy: -0.236 local terms energy: -201.927294 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -516.371205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531754 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -176.079 Base-Backbone interact. energy: -0.004 local terms energy: -191.387463 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 17.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -504.749242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.553839 (E_RNA) where: Base-Base interactions energy: -350.530 where: short stacking energy: -169.854 Base-Backbone interact. energy: 1.981 local terms energy: -171.004960 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 14.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -449.038664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.038664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773598 (E_RNA) where: Base-Base interactions energy: -297.985 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.603 local terms energy: -176.185381 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 25.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -470.537050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702090 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.213 local terms energy: -166.362102 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 20.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -356.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.598267 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -115.058 Base-Backbone interact. energy: 3.419 local terms energy: -139.696859 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 19.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -396.380480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.569575 (E_RNA) where: Base-Base interactions energy: -271.184 where: short stacking energy: -118.840 Base-Backbone interact. energy: 2.959 local terms energy: -157.344304 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 29.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -372.501164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.501164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.337032 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.277 local terms energy: -147.439394 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 21.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -393.917194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.917194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.077309 (E_RNA) where: Base-Base interactions energy: -257.052 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.308 local terms energy: -164.716799 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 28.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -322.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.981269 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.617 local terms energy: -132.007777 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 29.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -541.286840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472163 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -183.649 Base-Backbone interact. energy: -1.174 local terms energy: -197.376167 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -528.340087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.340087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904535 (E_RNA) where: Base-Base interactions energy: -346.288 where: short stacking energy: -182.439 Base-Backbone interact. energy: 0.254 local terms energy: -199.870621 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 17.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -480.653077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.653077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.829350 (E_RNA) where: Base-Base interactions energy: -320.600 where: short stacking energy: -155.102 Base-Backbone interact. energy: 4.113 local terms energy: -180.342334 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 16.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -420.950112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.950112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.769705 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.783 local terms energy: -162.169065 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 16.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -447.582858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.526038 (E_RNA) where: Base-Base interactions energy: -286.893 where: short stacking energy: -165.912 Base-Backbone interact. energy: -1.366 local terms energy: -177.266264 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -390.048319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.048319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.472798 (E_RNA) where: Base-Base interactions energy: -264.405 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.921 local terms energy: -142.146734 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -393.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.432436 (E_RNA) where: Base-Base interactions energy: -265.593 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.722 local terms energy: -153.249011 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 25.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -404.895341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.895341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.185617 (E_RNA) where: Base-Base interactions energy: -280.892 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.093 local terms energy: -155.200961 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 31.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -316.611574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.611574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510587 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.532 local terms energy: -126.423213 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 28.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -363.370977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.370977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.394955 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.490 local terms energy: -138.334740 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 32.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -555.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238116 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -186.827 Base-Backbone interact. energy: -0.004 local terms energy: -201.952982 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -519.584115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492883 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.054 local terms energy: -200.388218 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: 13.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -482.947855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.852527 (E_RNA) where: Base-Base interactions energy: -311.080 where: short stacking energy: -161.874 Base-Backbone interact. energy: -1.525 local terms energy: -187.246922 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 16.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -467.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436133 (E_RNA) where: Base-Base interactions energy: -300.042 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.009 local terms energy: -182.516117 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -421.496256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.496256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827755 (E_RNA) where: Base-Base interactions energy: -269.195 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.538 local terms energy: -173.095486 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 21.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -423.709684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.709684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.386127 (E_RNA) where: Base-Base interactions energy: -283.258 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.440 local terms energy: -162.229014 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 20.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -348.834726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.834726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.898362 (E_RNA) where: Base-Base interactions energy: -221.257 where: short stacking energy: -110.999 Base-Backbone interact. energy: 0.462 local terms energy: -152.103856 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 24.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -398.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.270390 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -122.898 Base-Backbone interact. energy: -1.356 local terms energy: -149.643622 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 23.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -303.022448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.541867 (E_RNA) where: Base-Base interactions energy: -203.482 where: short stacking energy: -94.858 Base-Backbone interact. energy: 0.246 local terms energy: -129.306634 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 29.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -339.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.838789 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.219 local terms energy: -131.238900 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 22.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -556.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691207 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.226 local terms energy: -199.064808 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -521.050878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.050878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695175 (E_RNA) where: Base-Base interactions energy: -338.830 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.388 local terms energy: -199.476722 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 17.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -489.156579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.156579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716492 (E_RNA) where: Base-Base interactions energy: -325.458 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.035 local terms energy: -179.699028 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 15.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -467.988883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.988883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.477411 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -147.467 Base-Backbone interact. energy: -1.110 local terms energy: -167.132118 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -432.065266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.065266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.589605 (E_RNA) where: Base-Base interactions energy: -281.753 where: short stacking energy: -145.475 Base-Backbone interact. energy: -1.169 local terms energy: -164.667440 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 15.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -437.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.452892 (E_RNA) where: Base-Base interactions energy: -280.335 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.331 local terms energy: -170.786424 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 14.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -389.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.594507 (E_RNA) where: Base-Base interactions energy: -263.818 where: short stacking energy: -120.659 Base-Backbone interact. energy: 0.405 local terms energy: -149.181460 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 22.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -351.037482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.296617 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -118.243 Base-Backbone interact. energy: -2.025 local terms energy: -144.728230 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 23.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -355.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.927389 (E_RNA) where: Base-Base interactions energy: -252.222 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.110 local terms energy: -134.043138 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 30.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -315.512671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.512671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562583 (E_RNA) where: Base-Base interactions energy: -232.764 where: short stacking energy: -109.447 Base-Backbone interact. energy: -0.491 local terms energy: -117.307266 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 35.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -563.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558519 (E_RNA) where: Base-Base interactions energy: -363.829 where: short stacking energy: -193.754 Base-Backbone interact. energy: -0.168 local terms energy: -207.561576 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -491.009171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.358887 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.793 local terms energy: -179.905255 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 17.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -500.657944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563636 (E_RNA) where: Base-Base interactions energy: -322.829 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.298 local terms energy: -198.436175 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 20.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -475.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.130835 (E_RNA) where: Base-Base interactions energy: -323.466 where: short stacking energy: -170.605 Base-Backbone interact. energy: -2.073 local terms energy: -164.591252 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 15.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -420.423349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.423349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.155002 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -147.239 Base-Backbone interact. energy: 1.822 local terms energy: -169.851785 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 18.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -401.877028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.877028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.992255 (E_RNA) where: Base-Base interactions energy: -272.709 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.848 local terms energy: -151.435292 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 23.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -405.170728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.170728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.456429 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -142.913 Base-Backbone interact. energy: 0.518 local terms energy: -152.445300 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 19.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -377.575518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.575518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599285 (E_RNA) where: Base-Base interactions energy: -261.803 where: short stacking energy: -128.411 Base-Backbone interact. energy: 0.313 local terms energy: -139.110215 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 23.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -330.825376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.825376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.672356 (E_RNA) where: Base-Base interactions energy: -201.478 where: short stacking energy: -105.393 Base-Backbone interact. energy: 3.782 local terms energy: -153.976318 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 20.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -307.713705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.713705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.778746 (E_RNA) where: Base-Base interactions energy: -209.145 where: short stacking energy: -109.640 Base-Backbone interact. energy: -1.752 local terms energy: -132.880901 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 36.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -552.052255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850241 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -184.279 Base-Backbone interact. energy: -0.155 local terms energy: -209.668590 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -492.078459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887560 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.186 local terms energy: -188.884025 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 22.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -522.398634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.551278 (E_RNA) where: Base-Base interactions energy: -355.629 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.484 local terms energy: -185.439129 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 19.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -494.587602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938254 (E_RNA) where: Base-Base interactions energy: -317.193 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.670 local terms energy: -191.075492 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 14.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -446.847392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.847392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355411 (E_RNA) where: Base-Base interactions energy: -292.300 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.484 local terms energy: -176.005778 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 19.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -403.947957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.947957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.951051 (E_RNA) where: Base-Base interactions energy: -272.834 where: short stacking energy: -126.749 Base-Backbone interact. energy: 0.540 local terms energy: -157.657190 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 26.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -416.362640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.362640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.174399 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -139.758 Base-Backbone interact. energy: 0.023 local terms energy: -144.538106 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 18.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -374.004118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.652613 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.496 local terms energy: -145.952300 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 23.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -304.578159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739131 (E_RNA) where: Base-Base interactions energy: -197.914 where: short stacking energy: -122.845 Base-Backbone interact. energy: 0.101 local terms energy: -142.926753 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 36.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -274.035840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.035840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.197183 (E_RNA) where: Base-Base interactions energy: -176.264 where: short stacking energy: -74.020 Base-Backbone interact. energy: 1.574 local terms energy: -130.507548 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 31.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -541.235602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250927 (E_RNA) where: Base-Base interactions energy: -346.423 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.314 local terms energy: -202.514460 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -514.305791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.305791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.652419 (E_RNA) where: Base-Base interactions energy: -335.235 where: short stacking energy: -162.848 Base-Backbone interact. energy: -1.921 local terms energy: -194.495841 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 17.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -469.696463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.696463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.595015 (E_RNA) where: Base-Base interactions energy: -301.857 where: short stacking energy: -157.597 Base-Backbone interact. energy: -1.731 local terms energy: -184.006655 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 17.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -496.993105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225419 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -164.288 Base-Backbone interact. energy: 1.836 local terms energy: -178.730626 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 13.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -435.793927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.793927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.385165 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.125 local terms energy: -161.538922 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -414.015909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.015909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.657076 (E_RNA) where: Base-Base interactions energy: -281.619 where: short stacking energy: -133.946 Base-Backbone interact. energy: -2.090 local terms energy: -155.948053 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 25.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -399.155531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.784232 (E_RNA) where: Base-Base interactions energy: -260.590 where: short stacking energy: -121.045 Base-Backbone interact. energy: 0.915 local terms energy: -158.108558 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 18.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -317.187570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.615205 (E_RNA) where: Base-Base interactions energy: -216.739 where: short stacking energy: -118.200 Base-Backbone interact. energy: 2.101 local terms energy: -126.976520 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 24.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -398.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.413123 (E_RNA) where: Base-Base interactions energy: -264.216 where: short stacking energy: -131.812 Base-Backbone interact. energy: 1.490 local terms energy: -161.686580 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 25.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -294.888246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.888246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.550661 (E_RNA) where: Base-Base interactions energy: -189.274 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.270 local terms energy: -133.006388 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 27.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -543.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176229 (E_RNA) where: Base-Base interactions energy: -358.612 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.010 local terms energy: -200.995379 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 16.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -520.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.841615 (E_RNA) where: Base-Base interactions energy: -334.419 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.298 local terms energy: -198.125346 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 12.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -484.353506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440185 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -163.871 Base-Backbone interact. energy: 1.868 local terms energy: -184.469595 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 13.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -456.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.286825 (E_RNA) where: Base-Base interactions energy: -297.879 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.462 local terms energy: -175.406948 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -441.261611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.261611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.283237 (E_RNA) where: Base-Base interactions energy: -296.914 where: short stacking energy: -148.524 Base-Backbone interact. energy: 2.010 local terms energy: -167.865020 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 20.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -407.176575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.176575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.910542 (E_RNA) where: Base-Base interactions energy: -280.954 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.241 local terms energy: -149.715647 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 23.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -374.164762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.164762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.760458 (E_RNA) where: Base-Base interactions energy: -257.343 where: short stacking energy: -115.957 Base-Backbone interact. energy: -1.460 local terms energy: -145.957326 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 30.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -297.477527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.477527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302720 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.750 local terms energy: -134.361253 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 35.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -392.949191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.949191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.911978 (E_RNA) where: Base-Base interactions energy: -265.918 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.285 local terms energy: -145.153350 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 16.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -267.312307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.312307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.980954 (E_RNA) where: Base-Base interactions energy: -196.936 where: short stacking energy: -95.204 Base-Backbone interact. energy: -1.730 local terms energy: -107.314453 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 38.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -540.982301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067387 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.335 local terms energy: -201.465397 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: 19.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -534.149761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403410 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -180.162 Base-Backbone interact. energy: -0.469 local terms energy: -196.614211 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -491.755676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.755676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.358660 (E_RNA) where: Base-Base interactions energy: -324.471 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.137 local terms energy: -180.750378 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 13.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -473.066365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156068 (E_RNA) where: Base-Base interactions energy: -315.072 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.552 local terms energy: -177.531768 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 20.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -458.414556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.414556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.021151 (E_RNA) where: Base-Base interactions energy: -281.138 where: short stacking energy: -150.572 Base-Backbone interact. energy: -1.631 local terms energy: -193.718231 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 17.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -419.936889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.936889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.429958 (E_RNA) where: Base-Base interactions energy: -274.274 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.945 local terms energy: -165.933641 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 20.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -388.189917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.369193 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -126.787 Base-Backbone interact. energy: 4.131 local terms energy: -160.322087 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 21.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -427.779382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.779382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053473 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.046 local terms energy: -164.871157 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 22.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -262.238545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.238545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.496328 (E_RNA) where: Base-Base interactions energy: -168.973 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.791 local terms energy: -125.732325 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 33.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -290.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004696 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.813 local terms energy: -123.423581 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 32.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -533.816396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783449 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.001 local terms energy: -196.122692 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -537.171688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936531 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.010 local terms energy: -189.006775 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -494.922810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.922810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592673 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -165.771 Base-Backbone interact. energy: 0.064 local terms energy: -188.508118 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -443.634563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.634563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238931 (E_RNA) where: Base-Base interactions energy: -295.167 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.833 local terms energy: -169.238859 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 21.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -439.611936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.611936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.061608 (E_RNA) where: Base-Base interactions energy: -280.003 where: short stacking energy: -158.806 Base-Backbone interact. energy: 0.337 local terms energy: -180.395926 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 20.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -416.401623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.401623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.937565 (E_RNA) where: Base-Base interactions energy: -278.579 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.312 local terms energy: -158.046619 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 20.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -430.131566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207651 (E_RNA) where: Base-Base interactions energy: -292.705 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.983 local terms energy: -160.519721 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 24.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -331.110519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.110519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554601 (E_RNA) where: Base-Base interactions energy: -216.902 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.699 local terms energy: -139.953641 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 26.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -280.060433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.060433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.300145 (E_RNA) where: Base-Base interactions energy: -163.117 where: short stacking energy: -98.094 Base-Backbone interact. energy: -0.489 local terms energy: -150.694634 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 34.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -306.856897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.856897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.081783 (E_RNA) where: Base-Base interactions energy: -207.856 where: short stacking energy: -102.758 Base-Backbone interact. energy: 1.871 local terms energy: -126.096557 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 25.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -545.616161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817569 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -187.586 Base-Backbone interact. energy: -1.061 local terms energy: -189.822329 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -501.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756159 (E_RNA) where: Base-Base interactions energy: -325.942 where: short stacking energy: -165.357 Base-Backbone interact. energy: -1.396 local terms energy: -186.418117 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 12.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -511.812894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.812894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236482 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -177.264 Base-Backbone interact. energy: -0.303 local terms energy: -178.306724 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 15.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -453.772434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.772434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.014309 (E_RNA) where: Base-Base interactions energy: -291.846 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.723 local terms energy: -177.445184 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 16.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -422.190233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.190233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.418372 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.440 local terms energy: -163.811726 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 26.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -428.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329254 (E_RNA) where: Base-Base interactions energy: -290.259 where: short stacking energy: -148.180 Base-Backbone interact. energy: 3.644 local terms energy: -158.713630 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 16.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -411.171096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.171096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.410331 (E_RNA) where: Base-Base interactions energy: -270.689 where: short stacking energy: -132.137 Base-Backbone interact. energy: -1.641 local terms energy: -156.335552 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 17.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -345.401093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.401093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.574711 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -120.395 Base-Backbone interact. energy: -1.374 local terms energy: -134.627055 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 30.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -269.119798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.119798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.509778 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -77.556 Base-Backbone interact. energy: 0.211 local terms energy: -116.613275 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 30.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -288.984659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.944073 (E_RNA) where: Base-Base interactions energy: -194.456 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.139 local terms energy: -134.349468 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 39.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -548.396698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590818 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -186.230 Base-Backbone interact. energy: -1.116 local terms energy: -193.522804 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -480.931464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.931464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.166130 (E_RNA) where: Base-Base interactions energy: -308.207 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.359 local terms energy: -187.600713 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 15.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -510.099938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.099938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.559268 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -178.960 Base-Backbone interact. energy: -0.747 local terms energy: -189.263110 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -452.352337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.352337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301325 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.148 local terms energy: -183.633988 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 15.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -466.900336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.549435 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.127 local terms energy: -182.357475 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 13.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -395.602745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.602745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.037219 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.255 local terms energy: -155.415116 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 26.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -369.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.208187 (E_RNA) where: Base-Base interactions energy: -241.934 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.949 local terms energy: -149.325300 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 22.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -372.644343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984213 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -112.921 Base-Backbone interact. energy: 0.752 local terms energy: -157.667366 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 20.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -326.388318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.388318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989579 (E_RNA) where: Base-Base interactions energy: -214.731 where: short stacking energy: -102.397 Base-Backbone interact. energy: 2.015 local terms energy: -146.273421 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 32.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -258.053159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076120 (E_RNA) where: Base-Base interactions energy: -163.908 where: short stacking energy: -78.541 Base-Backbone interact. energy: 1.490 local terms energy: -123.657668 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 28.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -557.423907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.423907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159921 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -187.811 Base-Backbone interact. energy: -1.032 local terms energy: -190.322033 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -530.302169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785029 (E_RNA) where: Base-Base interactions energy: -338.534 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.020 local terms energy: -206.230940 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 14.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -488.626709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615212 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -157.568 Base-Backbone interact. energy: 1.061 local terms energy: -175.700149 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -477.768775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.091975 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -147.111 Base-Backbone interact. energy: -1.573 local terms energy: -171.366270 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 18.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -466.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.237617 (E_RNA) where: Base-Base interactions energy: -301.924 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.813 local terms energy: -178.191636 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 13.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -413.150943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.150943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.678134 (E_RNA) where: Base-Base interactions energy: -269.740 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.278 local terms energy: -163.659491 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 20.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -382.476034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.476034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.550796 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.719 local terms energy: -141.922440 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 25.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -332.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.290703 (E_RNA) where: Base-Base interactions energy: -220.954 where: short stacking energy: -102.338 Base-Backbone interact. energy: 1.288 local terms energy: -136.624269 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 24.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -319.136302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.136302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.339388 (E_RNA) where: Base-Base interactions energy: -204.690 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.746 local terms energy: -143.903191 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 30.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -259.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.142079 (E_RNA) where: Base-Base interactions energy: -163.083 where: short stacking energy: -90.232 Base-Backbone interact. energy: 0.980 local terms energy: -132.039060 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 34.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -557.270570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910748 (E_RNA) where: Base-Base interactions energy: -354.749 where: short stacking energy: -204.149 Base-Backbone interact. energy: -1.001 local terms energy: -210.161392 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -530.054702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754488 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -182.405 Base-Backbone interact. energy: -0.002 local terms energy: -186.911736 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 16.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -479.853448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.853448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724132 (E_RNA) where: Base-Base interactions energy: -312.293 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.552 local terms energy: -184.879275 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -457.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869507 (E_RNA) where: Base-Base interactions energy: -291.270 where: short stacking energy: -156.245 Base-Backbone interact. energy: 1.429 local terms energy: -181.028059 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -455.083226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.083226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.281565 (E_RNA) where: Base-Base interactions energy: -300.260 where: short stacking energy: -148.676 Base-Backbone interact. energy: 0.181 local terms energy: -172.709076 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 17.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -390.009952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.009952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.424648 (E_RNA) where: Base-Base interactions energy: -265.958 where: short stacking energy: -127.736 Base-Backbone interact. energy: -1.331 local terms energy: -144.135624 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 21.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -407.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.062493 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -128.987 Base-Backbone interact. energy: 0.023 local terms energy: -156.670148 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 20.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -364.680998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.680998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.187507 (E_RNA) where: Base-Base interactions energy: -252.836 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.268 local terms energy: -141.083768 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 29.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -286.724657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.724657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.684252 (E_RNA) where: Base-Base interactions energy: -182.157 where: short stacking energy: -93.417 Base-Backbone interact. energy: -2.630 local terms energy: -129.897250 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 27.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -321.398487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.398487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.894652 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -112.117 Base-Backbone interact. energy: 0.088 local terms energy: -129.752232 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 16.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -554.585874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930384 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -194.412 Base-Backbone interact. energy: -0.587 local terms energy: -199.056878 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -524.404596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.404596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.819528 (E_RNA) where: Base-Base interactions energy: -351.994 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.651 local terms energy: -188.174273 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 16.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -482.338117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238735 (E_RNA) where: Base-Base interactions energy: -316.531 where: short stacking energy: -154.530 Base-Backbone interact. energy: -2.377 local terms energy: -179.330427 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 15.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -466.598481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.598481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722076 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.195 local terms energy: -186.372763 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 26.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -457.928594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.928594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.330040 (E_RNA) where: Base-Base interactions energy: -296.938 where: short stacking energy: -154.242 Base-Backbone interact. energy: 0.108 local terms energy: -173.499410 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 12.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -407.316374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.409513 (E_RNA) where: Base-Base interactions energy: -273.781 where: short stacking energy: -130.522 Base-Backbone interact. energy: 0.347 local terms energy: -156.168267 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 22.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -381.095210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.601458 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -129.055 Base-Backbone interact. energy: -1.147 local terms energy: -152.616467 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 23.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -294.197832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.197832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.621022 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -92.671 Base-Backbone interact. energy: 0.377 local terms energy: -139.962427 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 28.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -327.154836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.154836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618556 (E_RNA) where: Base-Base interactions energy: -224.772 where: short stacking energy: -109.667 Base-Backbone interact. energy: -1.529 local terms energy: -127.317047 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 26.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -333.360286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.780517 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -118.347 Base-Backbone interact. energy: -1.583 local terms energy: -135.238695 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 27.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -541.613245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441766 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -192.296 Base-Backbone interact. energy: -0.157 local terms energy: -195.031450 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 15.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -522.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292154 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.018 local terms energy: -193.288231 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -489.463031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.463031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.743990 (E_RNA) where: Base-Base interactions energy: -333.651 where: short stacking energy: -169.892 Base-Backbone interact. energy: 0.063 local terms energy: -168.155114 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -446.192018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.192018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.676371 (E_RNA) where: Base-Base interactions energy: -287.244 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.258 local terms energy: -181.174331 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 22.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -435.295048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.295048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103799 (E_RNA) where: Base-Base interactions energy: -286.895 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.386 local terms energy: -171.822416 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 23.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -381.454322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.317170 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.479 local terms energy: -149.011765 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 22.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -382.949074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.949074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.501959 (E_RNA) where: Base-Base interactions energy: -260.819 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.023 local terms energy: -144.659713 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 22.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -300.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.971110 (E_RNA) where: Base-Base interactions energy: -199.679 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.216 local terms energy: -130.075634 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 29.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -355.657301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628253 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.382 local terms energy: -135.961894 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 21.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -303.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.498424 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -108.003 Base-Backbone interact. energy: -1.703 local terms energy: -112.895205 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 36.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -541.685521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500410 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -198.782 Base-Backbone interact. energy: -0.219 local terms energy: -205.380855 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 18.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -496.738301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.738301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.071064 (E_RNA) where: Base-Base interactions energy: -328.274 where: short stacking energy: -156.190 Base-Backbone interact. energy: -1.492 local terms energy: -186.304362 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 19.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -513.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020115 (E_RNA) where: Base-Base interactions energy: -334.310 where: short stacking energy: -170.918 Base-Backbone interact. energy: -1.429 local terms energy: -189.280534 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -466.237578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.237578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094241 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -160.637 Base-Backbone interact. energy: 0.149 local terms energy: -162.329476 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 15.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -458.720167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.720167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.824036 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.085 local terms energy: -172.090595 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 16.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -394.122428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.808716 (E_RNA) where: Base-Base interactions energy: -264.056 where: short stacking energy: -128.768 Base-Backbone interact. energy: 0.329 local terms energy: -156.082063 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 25.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -392.152644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.539325 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -129.253 Base-Backbone interact. energy: -1.786 local terms energy: -160.611540 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 25.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -382.093235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.093235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.176784 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -114.352 Base-Backbone interact. energy: -1.512 local terms energy: -155.989288 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 26.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -308.639249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.639249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.087064 (E_RNA) where: Base-Base interactions energy: -202.474 where: short stacking energy: -111.908 Base-Backbone interact. energy: 0.219 local terms energy: -124.831943 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 18.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -330.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.180837 (E_RNA) where: Base-Base interactions energy: -222.389 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.368 local terms energy: -136.423693 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 28.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -535.818657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.818657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418675 (E_RNA) where: Base-Base interactions energy: -352.506 where: short stacking energy: -168.826 Base-Backbone interact. energy: 1.910 local terms energy: -202.822876 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 17.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -515.345231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.345231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.025949 (E_RNA) where: Base-Base interactions energy: -347.572 where: short stacking energy: -165.018 Base-Backbone interact. energy: -1.263 local terms energy: -183.190959 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 16.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -504.829738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.829738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.911894 (E_RNA) where: Base-Base interactions energy: -330.769 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.610 local terms energy: -188.533346 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -475.507874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.507874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673868 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.678 local terms energy: -192.617619 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 15.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -440.090586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.090586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.140842 (E_RNA) where: Base-Base interactions energy: -280.443 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.024 local terms energy: -176.673534 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 17.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -435.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.372213 (E_RNA) where: Base-Base interactions energy: -285.034 where: short stacking energy: -138.532 Base-Backbone interact. energy: 0.600 local terms energy: -174.939036 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 23.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -396.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.972607 (E_RNA) where: Base-Base interactions energy: -264.860 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.004 local terms energy: -154.107706 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 22.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -332.961462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.961462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.591163 (E_RNA) where: Base-Base interactions energy: -225.201 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.762 local terms energy: -135.628733 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 28.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -341.274188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.274188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.135205 (E_RNA) where: Base-Base interactions energy: -210.157 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.666 local terms energy: -155.311716 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 24.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -283.475698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.475698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.570014 (E_RNA) where: Base-Base interactions energy: -190.383 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.033 local terms energy: -118.153835 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 25.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -535.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942083 (E_RNA) where: Base-Base interactions energy: -361.867 where: short stacking energy: -178.217 Base-Backbone interact. energy: -0.610 local terms energy: -191.464736 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 18.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -516.036924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159731 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -179.591 Base-Backbone interact. energy: -0.812 local terms energy: -188.326365 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -505.914807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.914807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.714880 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.831 local terms energy: -176.033467 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 14.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -500.179626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818107 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.662 local terms energy: -185.263822 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 16.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -441.763286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.763286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.517389 (E_RNA) where: Base-Base interactions energy: -289.623 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.109 local terms energy: -172.786022 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 20.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -402.445101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.445101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.338651 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -128.604 Base-Backbone interact. energy: -0.140 local terms energy: -159.920507 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 20.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -427.736990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.785889 (E_RNA) where: Base-Base interactions energy: -282.165 where: short stacking energy: -148.228 Base-Backbone interact. energy: 0.088 local terms energy: -168.708938 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 23.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -368.412833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.412833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.837843 (E_RNA) where: Base-Base interactions energy: -244.483 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.728 local terms energy: -151.626790 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 28.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -332.634338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.718209 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.006 local terms energy: -143.563405 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 24.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -282.550946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.550946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.735543 (E_RNA) where: Base-Base interactions energy: -191.286 where: short stacking energy: -101.923 Base-Backbone interact. energy: 1.125 local terms energy: -129.574046 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 37.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -534.865200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825681 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -178.698 Base-Backbone interact. energy: -0.174 local terms energy: -193.071827 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 13.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -530.514573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812748 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.601 local terms energy: -191.122828 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 21.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -513.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014699 (E_RNA) where: Base-Base interactions energy: -335.240 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.333 local terms energy: -194.441788 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 16.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -478.132553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.968557 (E_RNA) where: Base-Base interactions energy: -320.866 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.786 local terms energy: -170.316657 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 13.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -418.073086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.073086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422606 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.433 local terms energy: -158.725204 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 21.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -416.605009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.605009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.237771 (E_RNA) where: Base-Base interactions energy: -271.077 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.076 local terms energy: -171.316308 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 25.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -395.891757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.891757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759562 (E_RNA) where: Base-Base interactions energy: -280.163 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.697 local terms energy: -139.898923 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 24.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -383.915915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.915915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.209029 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -143.701 Base-Backbone interact. energy: 2.462 local terms energy: -157.729938 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 26.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -306.062196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.062196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.909207 (E_RNA) where: Base-Base interactions energy: -188.526 where: short stacking energy: -91.524 Base-Backbone interact. energy: 0.676 local terms energy: -144.058590 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 25.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -307.214852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.214852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.395153 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -107.294 Base-Backbone interact. energy: 0.510 local terms energy: -123.409894 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 29.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -549.232685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644932 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -180.392 Base-Backbone interact. energy: -0.212 local terms energy: -191.450919 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 14.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -520.015033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.015033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197880 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.010 local terms energy: -188.131863 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 17.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -509.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.918641 (E_RNA) where: Base-Base interactions energy: -340.365 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.410 local terms energy: -188.142808 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 19.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -424.322714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.322714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.290268 (E_RNA) where: Base-Base interactions energy: -286.471 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.840 local terms energy: -156.658834 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -479.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055024 (E_RNA) where: Base-Base interactions energy: -315.443 where: short stacking energy: -159.093 Base-Backbone interact. energy: -2.426 local terms energy: -177.185839 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 15.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -408.744409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.744409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.789399 (E_RNA) where: Base-Base interactions energy: -269.953 where: short stacking energy: -149.366 Base-Backbone interact. energy: 0.726 local terms energy: -161.561922 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 22.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -402.924750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.924750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.918451 (E_RNA) where: Base-Base interactions energy: -268.586 where: short stacking energy: -134.490 Base-Backbone interact. energy: -0.125 local terms energy: -157.394748 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -367.353963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.353963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.931415 (E_RNA) where: Base-Base interactions energy: -244.664 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.330 local terms energy: -141.936784 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 19.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -330.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.551450 (E_RNA) where: Base-Base interactions energy: -216.782 where: short stacking energy: -110.665 Base-Backbone interact. energy: -1.668 local terms energy: -132.101032 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 19.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -293.281014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.889146 (E_RNA) where: Base-Base interactions energy: -203.090 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.934 local terms energy: -111.865290 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 22.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 30755383 moves confirmed later: 32123850 all moves confirmed: 62879233 percent of confirmed moves: 7.859904 current total energy: -501.479336 recalc. total energy: -501.479336 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 37979317 moves confirmed later: 39712339 all moves confirmed: 77691656 percent of confirmed moves: 9.711457 current total energy: -447.724741 recalc. total energy: -447.724741 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 29202894 moves confirmed later: 30471448 all moves confirmed: 59674342 percent of confirmed moves: 7.459293 current total energy: -452.907135 recalc. total energy: -452.907135 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 37503889 moves confirmed later: 39255943 all moves confirmed: 76759832 percent of confirmed moves: 9.594979 current total energy: -351.167673 recalc. total energy: -351.167673 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32690753 moves confirmed later: 34251869 all moves confirmed: 66942622 percent of confirmed moves: 8.367828 current total energy: -398.316100 recalc. total energy: -398.316100 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 37111440 moves confirmed later: 38851029 all moves confirmed: 75962469 percent of confirmed moves: 9.495309 current total energy: -371.461463 recalc. total energy: -371.461463 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 29803617 moves confirmed later: 31119576 all moves confirmed: 60923193 percent of confirmed moves: 7.615399 current total energy: -323.482608 recalc. total energy: -323.482608 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29672540 moves confirmed later: 30968467 all moves confirmed: 60641007 percent of confirmed moves: 7.580126 current total energy: -290.130097 recalc. total energy: -290.130097 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 39731275 moves confirmed later: 41539977 all moves confirmed: 81271252 percent of confirmed moves: 10.158907 current total energy: -240.520680 recalc. total energy: -240.520680 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39668547 moves confirmed later: 41549600 all moves confirmed: 81218147 percent of confirmed moves: 10.152268 current total energy: -243.036661 recalc. total energy: -243.036661 out arg RESULTS//1/25bp_2-e92f9238_01 Time of doing 8000000 iterations: 14783.628 seconds