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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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/dctA-mRNA-31a6d854/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dctA-mRNA-31a6d854/inputs/seq.fa: 1 curr_seq: _GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCGGCACACUGGUGCAACUGGGGCAGCUGAUUAUCUGUUUCUACAUUACCUGUAUCCUGUUUGUGGUGCUGGUAUUGGGUUCAAUCGCUAAAGCGACUGGUUU 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 104 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: 525 n_atoms_counter: 525 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((((....)))).)).(((((((........)))))))..((.((((.(((((........))))).)))).))...(((.((((....)))).)))..._ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 55, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 49, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 48, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 44, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 88, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 87, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 86, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 85, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 83, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 82, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 104.000000 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: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_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: 1 Temperature: 0.950000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_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: 1 Temperature: 1.000000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_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: 1 Temperature: 1.150000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_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: 1 Temperature: 1.200000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_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: 1 Temperature: 1.250000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_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: 1 Temperature: 1.350000 Total energy: -409.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275253 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.000 local terms energy: -405.006460 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 0.900000 Total energy: -559.827891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627891 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -231.106 Base-Backbone interact. energy: -0.521 local terms energy: -293.082185 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: -7.200 (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: 2 Temperature: 0.950000 Total energy: -516.157003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.157003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157003 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -223.498 Base-Backbone interact. energy: -0.309 local terms energy: -289.226866 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_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: 2 Temperature: 1.000000 Total energy: -532.991422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.991422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991422 (E_RNA) where: Base-Base interactions energy: -251.014 where: short stacking energy: -195.524 Base-Backbone interact. energy: 1.158 local terms energy: -283.135311 where: bonds (distance) C4'-P energy: -69.350 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -453.832071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.832071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.432071 (E_RNA) where: Base-Base interactions energy: -206.658 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.295 local terms energy: -241.479773 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: -5.400 (S_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: -441.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.425913 (E_RNA) where: Base-Base interactions energy: -178.702 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.031 local terms energy: -262.693311 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.000 (S_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: -408.848282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.848282 (E_RNA) where: Base-Base interactions energy: -4.470 where: short stacking energy: -4.470 Base-Backbone interact. energy: -0.000 local terms energy: -404.378151 where: bonds (distance) C4'-P energy: -100.928 bonds (distance) P-C4' energy: -93.932 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -87.273 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_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: -409.151577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.151577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.151577 (E_RNA) where: Base-Base interactions energy: -4.773 where: short stacking energy: -4.773 Base-Backbone interact. energy: -0.000 local terms energy: -404.378151 where: bonds (distance) C4'-P energy: -100.928 bonds (distance) P-C4' energy: -93.932 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -87.273 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_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: -409.188716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.188716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.188716 (E_RNA) where: Base-Base interactions energy: -4.773 where: short stacking energy: -4.773 Base-Backbone interact. energy: -0.000 local terms energy: -404.415393 where: bonds (distance) C4'-P energy: -100.928 bonds (distance) P-C4' energy: -93.932 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -87.310 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -408.603127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.603127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.603127 (E_RNA) where: Base-Base interactions energy: -5.947 where: short stacking energy: -5.947 Base-Backbone interact. energy: -0.000 local terms energy: -402.655868 where: bonds (distance) C4'-P energy: -99.840 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -75.632 flat angles P-C4'-P energy: -87.225 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_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: -408.798643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.798643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.798643 (E_RNA) where: Base-Base interactions energy: -6.467 where: short stacking energy: -6.467 Base-Backbone interact. energy: -0.000 local terms energy: -402.332048 where: bonds (distance) C4'-P energy: -99.840 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -87.225 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 0.900000 Total energy: -646.772843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.772843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.572843 (E_RNA) where: Base-Base interactions energy: -315.473 where: short stacking energy: -263.852 Base-Backbone interact. energy: -1.545 local terms energy: -304.554921 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -70.161 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -62.121 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -597.214872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214872 (E_RNA) where: Base-Base interactions energy: -299.851 where: short stacking energy: -239.765 Base-Backbone interact. energy: -0.329 local terms energy: -297.035125 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.000 (S_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: 3 Temperature: 1.000000 Total energy: -546.841063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.841063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.841063 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -197.199 Base-Backbone interact. energy: -0.880 local terms energy: -280.945073 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -512.575849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.575849 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -173.043 Base-Backbone interact. energy: -1.445 local terms energy: -221.101841 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: -27.000 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -559.804789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204789 (E_RNA) where: Base-Base interactions energy: -275.391 where: short stacking energy: -180.052 Base-Backbone interact. energy: -1.175 local terms energy: -243.639195 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: -39.600 (S_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: 3 Temperature: 1.150000 Total energy: -517.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.011429 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -135.956 Base-Backbone interact. energy: 2.217 local terms energy: -250.326603 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: -36.000 (S_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: 3 Temperature: 1.200000 Total energy: -509.818067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.818067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.018067 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -102.239 Base-Backbone interact. energy: 6.148 local terms energy: -187.007739 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: 7.236 Dist. restrs. and SS energy: -91.800 (S_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: -469.250322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.250322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.650322 (E_RNA) where: Base-Base interactions energy: -219.426 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.449 local terms energy: -182.774634 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: -66.600 (S_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: 3 Temperature: 1.300000 Total energy: -330.807558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.807558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.807558 (E_RNA) where: Base-Base interactions energy: -123.093 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.859 local terms energy: -188.855274 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: -18.000 (S_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: 3 Temperature: 1.350000 Total energy: -497.497790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.497790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.297790 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -123.744 Base-Backbone interact. energy: -2.349 local terms energy: -197.450388 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: -61.200 (S_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: -711.729523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.729523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.729523 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -255.911 Base-Backbone interact. energy: -0.452 local terms energy: -305.709104 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: -36.000 (S_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: 4 Temperature: 0.950000 Total energy: -661.424786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.424786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.624786 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -227.495 Base-Backbone interact. energy: -0.802 local terms energy: -286.486096 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: -10.800 (S_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: 4 Temperature: 1.000000 Total energy: -733.696067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.696067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.296067 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -212.189 Base-Backbone interact. energy: 1.674 local terms energy: -282.074433 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: -50.400 (S_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: 4 Temperature: 1.050000 Total energy: -495.619472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.619472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219472 (E_RNA) where: Base-Base interactions energy: -224.396 where: short stacking energy: -156.784 Base-Backbone interact. energy: 0.084 local terms energy: -247.907258 where: bonds (distance) C4'-P energy: -64.270 bonds (distance) P-C4' energy: -68.303 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: -23.400 (S_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: 4 Temperature: 1.100000 Total energy: -602.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244721 (E_RNA) where: Base-Base interactions energy: -327.544 where: short stacking energy: -198.994 Base-Backbone interact. energy: 2.161 local terms energy: -246.861525 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: -30.600 (S_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: 4 Temperature: 1.150000 Total energy: -724.106812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.106812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.506812 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -187.307 Base-Backbone interact. energy: -0.600 local terms energy: -239.295564 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: -102.600 (S_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: -822.192523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.192523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.592523 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -196.907 Base-Backbone interact. energy: -2.635 local terms energy: -239.206062 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -616.448956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.448956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248956 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -123.669 Base-Backbone interact. energy: 2.930 local terms energy: -205.492355 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -595.067421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467421 (E_RNA) where: Base-Base interactions energy: -292.263 where: short stacking energy: -126.726 Base-Backbone interact. energy: -1.763 local terms energy: -216.440835 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: -84.600 (S_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: 4 Temperature: 1.350000 Total energy: -316.442766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.442766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.442766 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -78.498 Base-Backbone interact. energy: 3.957 local terms energy: -173.451100 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: -27.000 (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: 5 Temperature: 0.900000 Total energy: -724.875517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.875517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.475517 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -242.641 Base-Backbone interact. energy: -0.460 local terms energy: -312.464467 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -73.179 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: -41.400 (S_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: 5 Temperature: 0.950000 Total energy: -876.947950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.947950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.547950 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -261.602 Base-Backbone interact. energy: -2.408 local terms energy: -284.128519 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: -50.400 (S_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: 5 Temperature: 1.000000 Total energy: -654.108467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.108467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.708467 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -207.284 Base-Backbone interact. energy: -1.144 local terms energy: -272.623108 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: -23.400 (S_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: 5 Temperature: 1.050000 Total energy: -707.157977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.157977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.557977 (E_RNA) where: Base-Base interactions energy: -366.792 where: short stacking energy: -195.368 Base-Backbone interact. energy: -1.370 local terms energy: -272.396129 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: -66.600 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -627.963347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.963347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.563347 (E_RNA) where: Base-Base interactions energy: -319.807 where: short stacking energy: -158.177 Base-Backbone interact. energy: -2.294 local terms energy: -255.461978 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: -50.400 (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: 5 Temperature: 1.150000 Total energy: -936.599706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.599706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.799706 (E_RNA) where: Base-Base interactions energy: -549.789 where: short stacking energy: -205.748 Base-Backbone interact. energy: 0.923 local terms energy: -250.933511 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -136.800 (S_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: 5 Temperature: 1.200000 Total energy: -794.808786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.808786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.808786 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -213.406 Base-Backbone interact. energy: 0.373 local terms energy: -254.756871 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: -108.000 (S_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: 5 Temperature: 1.250000 Total energy: -643.893112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.893112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693112 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -172.498 Base-Backbone interact. energy: -1.494 local terms energy: -239.756383 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: -79.200 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -778.776412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.776412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.376412 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -171.514 Base-Backbone interact. energy: -2.016 local terms energy: -212.985937 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: -149.400 (S_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: -400.684940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.884940 (E_RNA) where: Base-Base interactions energy: -168.493 where: short stacking energy: -96.301 Base-Backbone interact. energy: 4.264 local terms energy: -189.655273 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: -46.800 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -924.307401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.307401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.907401 (E_RNA) where: Base-Base interactions energy: -534.668 where: short stacking energy: -262.040 Base-Backbone interact. energy: -1.565 local terms energy: -337.674341 where: bonds (distance) C4'-P energy: -76.169 bonds (distance) P-C4' energy: -69.854 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: -50.400 (S_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: -764.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.166053 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -236.740 Base-Backbone interact. energy: 0.454 local terms energy: -304.124228 where: bonds (distance) C4'-P energy: -63.723 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: -66.600 (S_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: 6 Temperature: 1.000000 Total energy: -673.284501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.284501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.884501 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -205.677 Base-Backbone interact. energy: -1.729 local terms energy: -254.358313 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: -41.400 (S_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: 6 Temperature: 1.050000 Total energy: -723.042937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.042937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.642937 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -208.796 Base-Backbone interact. energy: -2.047 local terms energy: -251.548388 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -77.400 (S_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: -977.244726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.244726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.044726 (E_RNA) where: Base-Base interactions energy: -558.713 where: short stacking energy: -233.269 Base-Backbone interact. energy: -1.456 local terms energy: -274.875038 where: bonds (distance) C4'-P energy: -62.802 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -593.577325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177325 (E_RNA) where: Base-Base interactions energy: -315.092 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.598 local terms energy: -227.487675 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: -50.400 (S_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: 6 Temperature: 1.200000 Total energy: -839.788819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.788819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.988819 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -211.675 Base-Backbone interact. energy: 2.370 local terms energy: -267.937916 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: -118.800 (S_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: 6 Temperature: 1.250000 Total energy: -668.965639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.965639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.165639 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -155.943 Base-Backbone interact. energy: 1.654 local terms energy: -214.941817 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: -91.800 (S_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: 6 Temperature: 1.300000 Total energy: -823.318665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.318665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.718665 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -195.006 Base-Backbone interact. energy: -0.918 local terms energy: -239.987570 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: -156.600 (S_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: -463.904513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.904513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.504513 (E_RNA) where: Base-Base interactions energy: -223.458 where: short stacking energy: -112.394 Base-Backbone interact. energy: 0.326 local terms energy: -181.372143 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: -59.400 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -971.608274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.608274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.208274 (E_RNA) where: Base-Base interactions energy: -600.338 where: short stacking energy: -293.232 Base-Backbone interact. energy: -2.390 local terms energy: -318.480386 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -78.037 Dist. restrs. and SS energy: -50.400 (S_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: 7 Temperature: 0.950000 Total energy: -779.727466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.727466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.127466 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -252.649 Base-Backbone interact. energy: -1.614 local terms energy: -285.013407 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: -66.600 (S_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: 7 Temperature: 1.000000 Total energy: -760.320803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.320803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.120803 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -219.344 Base-Backbone interact. energy: -1.623 local terms energy: -271.818927 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: -52.200 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1045.533572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.533572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.333572 (E_RNA) where: Base-Base interactions energy: -598.558 where: short stacking energy: -255.851 Base-Backbone interact. energy: -1.874 local terms energy: -275.901154 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -705.007906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.007906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.807906 (E_RNA) where: Base-Base interactions energy: -361.004 where: short stacking energy: -171.615 Base-Backbone interact. energy: -1.496 local terms energy: -254.308456 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -898.058003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.058003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.658003 (E_RNA) where: Base-Base interactions energy: -488.849 where: short stacking energy: -220.940 Base-Backbone interact. energy: -0.355 local terms energy: -268.454492 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: -140.400 (S_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: 7 Temperature: 1.200000 Total energy: -625.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516907 (E_RNA) where: Base-Base interactions energy: -339.733 where: short stacking energy: -179.810 Base-Backbone interact. energy: 0.787 local terms energy: -228.571521 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: -57.600 (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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -878.993306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.993306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.593306 (E_RNA) where: Base-Base interactions energy: -480.490 where: short stacking energy: -214.446 Base-Backbone interact. energy: -2.093 local terms energy: -247.010448 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: -149.400 (S_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: 7 Temperature: 1.300000 Total energy: -650.334206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934206 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -150.351 Base-Backbone interact. energy: 0.099 local terms energy: -218.554633 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: -104.400 (S_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: -479.733043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.733043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.733043 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -126.016 Base-Backbone interact. energy: 4.054 local terms energy: -193.187589 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: -63.000 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -960.685261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.685261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.285261 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -292.790 Base-Backbone interact. energy: -1.472 local terms energy: -322.267714 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -70.732 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: -50.400 (S_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: 8 Temperature: 0.950000 Total energy: -829.836781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.836781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.836781 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -257.161 Base-Backbone interact. energy: -2.049 local terms energy: -308.884394 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: -72.000 (S_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: -1105.806013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.806013 (E_RNA) where: Base-Base interactions energy: -617.074 where: short stacking energy: -259.937 Base-Backbone interact. energy: -0.667 local terms energy: -317.064448 where: bonds (distance) C4'-P energy: -68.877 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -171.000 (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: 8 Temperature: 1.050000 Total energy: -746.665404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.665404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.465404 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -222.140 Base-Backbone interact. energy: -1.314 local terms energy: -263.326383 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: -61.200 (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: 8 Temperature: 1.100000 Total energy: -935.018712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.018712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.618712 (E_RNA) where: Base-Base interactions energy: -512.246 where: short stacking energy: -236.123 Base-Backbone interact. energy: 0.298 local terms energy: -282.670261 where: bonds (distance) C4'-P energy: -70.225 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -703.671762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.671762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871762 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -161.932 Base-Backbone interact. energy: -1.025 local terms energy: -217.579508 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: -118.800 (S_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: 8 Temperature: 1.200000 Total energy: -906.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.532671 (E_RNA) where: Base-Base interactions energy: -497.779 where: short stacking energy: -207.419 Base-Backbone interact. energy: 5.065 local terms energy: -256.818284 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -544.180051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.780051 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -140.502 Base-Backbone interact. energy: -1.970 local terms energy: -218.658984 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: -68.400 (S_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: 8 Temperature: 1.300000 Total energy: -755.050645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.050645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.050645 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -189.221 Base-Backbone interact. energy: 0.070 local terms energy: -223.006205 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: -126.000 (S_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: 8 Temperature: 1.350000 Total energy: -551.376436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.376436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376436 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -134.696 Base-Backbone interact. energy: 0.827 local terms energy: -193.282503 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: -81.000 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -955.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.696763 (E_RNA) where: Base-Base interactions energy: -590.528 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.499 local terms energy: -315.669592 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1139.127987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.127987 (E_RNA) where: Base-Base interactions energy: -650.934 where: short stacking energy: -266.499 Base-Backbone interact. energy: -2.631 local terms energy: -305.562449 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: -180.000 (S_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: 9 Temperature: 1.000000 Total energy: -820.101888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.101888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.101888 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -258.248 Base-Backbone interact. energy: -0.182 local terms energy: -307.114939 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -963.947360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.947360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.147360 (E_RNA) where: Base-Base interactions energy: -521.450 where: short stacking energy: -253.019 Base-Backbone interact. energy: 0.229 local terms energy: -305.926021 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -136.800 (S_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: 9 Temperature: 1.100000 Total energy: -718.349024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.349024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.349024 (E_RNA) where: Base-Base interactions energy: -368.658 where: short stacking energy: -191.662 Base-Backbone interact. energy: -2.042 local terms energy: -257.649385 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: -90.000 (S_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: 9 Temperature: 1.150000 Total energy: -968.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.159506 (E_RNA) where: Base-Base interactions energy: -543.017 where: short stacking energy: -235.106 Base-Backbone interact. energy: -3.969 local terms energy: -261.172969 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: -160.200 (S_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: -785.357559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.357559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.357559 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -192.814 Base-Backbone interact. energy: -1.153 local terms energy: -217.813368 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: -144.000 (S_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: 9 Temperature: 1.250000 Total energy: -779.634315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.634315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.034315 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -181.840 Base-Backbone interact. energy: 2.553 local terms energy: -234.704514 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: -129.600 (S_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: 9 Temperature: 1.300000 Total energy: -528.248330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848330 (E_RNA) where: Base-Base interactions energy: -268.958 where: short stacking energy: -139.135 Base-Backbone interact. energy: -2.592 local terms energy: -188.298081 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: -68.400 (S_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: 9 Temperature: 1.350000 Total energy: -589.882480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482480 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -147.910 Base-Backbone interact. energy: -1.450 local terms energy: -173.923257 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: -95.400 (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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1187.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.485606 (E_RNA) where: Base-Base interactions energy: -685.536 where: short stacking energy: -293.780 Base-Backbone interact. energy: -1.313 local terms energy: -322.636042 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -940.157577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.157577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.757577 (E_RNA) where: Base-Base interactions energy: -595.519 where: short stacking energy: -266.763 Base-Backbone interact. energy: -0.641 local terms energy: -293.597581 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -50.400 (S_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: 10 Temperature: 1.000000 Total energy: -1068.399004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.399004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.199004 (E_RNA) where: Base-Base interactions energy: -632.394 where: short stacking energy: -286.960 Base-Backbone interact. energy: -1.494 local terms energy: -292.311025 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: -142.200 (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: 10 Temperature: 1.050000 Total energy: -797.583951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.583951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.983951 (E_RNA) where: Base-Base interactions energy: -448.096 where: short stacking energy: -205.541 Base-Backbone interact. energy: -1.210 local terms energy: -263.678368 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1046.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.294301 (E_RNA) where: Base-Base interactions energy: -586.177 where: short stacking energy: -257.209 Base-Backbone interact. energy: -2.003 local terms energy: -284.114078 where: bonds (distance) C4'-P energy: -65.169 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: -174.600 (S_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: 10 Temperature: 1.150000 Total energy: -795.256850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.256850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.056850 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -194.434 Base-Backbone interact. energy: -2.755 local terms energy: -241.798476 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: -115.200 (S_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: -892.989729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.989729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.589729 (E_RNA) where: Base-Base interactions energy: -453.587 where: short stacking energy: -179.996 Base-Backbone interact. energy: 0.251 local terms energy: -263.253550 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: -176.400 (S_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: 10 Temperature: 1.250000 Total energy: -912.462542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.462542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.262542 (E_RNA) where: Base-Base interactions energy: -508.928 where: short stacking energy: -231.294 Base-Backbone interact. energy: 1.321 local terms energy: -253.655482 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -636.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700298 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -141.584 Base-Backbone interact. energy: 1.991 local terms energy: -223.657798 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: -93.600 (S_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: 10 Temperature: 1.350000 Total energy: -718.939684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.939684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539684 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -178.111 Base-Backbone interact. energy: 1.020 local terms energy: -201.691351 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1201.402895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.402895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.002895 (E_RNA) where: Base-Base interactions energy: -679.741 where: short stacking energy: -298.166 Base-Backbone interact. energy: -0.906 local terms energy: -344.355427 where: bonds (distance) C4'-P energy: -73.536 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -75.447 Dist. restrs. and SS energy: -176.400 (S_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: 11 Temperature: 0.950000 Total energy: -1115.815224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.815224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.815224 (E_RNA) where: Base-Base interactions energy: -640.625 where: short stacking energy: -284.059 Base-Backbone interact. energy: -3.444 local terms energy: -327.746658 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: -144.000 (S_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: 11 Temperature: 1.000000 Total energy: -916.364661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.764661 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -253.835 Base-Backbone interact. energy: -0.488 local terms energy: -312.235074 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: -48.600 (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: 11 Temperature: 1.050000 Total energy: -1130.684222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.284222 (E_RNA) where: Base-Base interactions energy: -640.847 where: short stacking energy: -278.824 Base-Backbone interact. energy: -2.512 local terms energy: -301.925510 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: -185.400 (S_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: 11 Temperature: 1.100000 Total energy: -800.903577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.903577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.903577 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -210.765 Base-Backbone interact. energy: 0.882 local terms energy: -259.421444 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: -90.000 (S_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: 11 Temperature: 1.150000 Total energy: -1010.527626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.527626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.727626 (E_RNA) where: Base-Base interactions energy: -551.564 where: short stacking energy: -234.273 Base-Backbone interact. energy: -0.196 local terms energy: -267.967784 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: -190.800 (S_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: 11 Temperature: 1.200000 Total energy: -818.919967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.919967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.519967 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -200.632 Base-Backbone interact. energy: -4.243 local terms energy: -243.540300 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: -113.400 (S_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: 11 Temperature: 1.250000 Total energy: -938.382517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.382517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.182517 (E_RNA) where: Base-Base interactions energy: -526.355 where: short stacking energy: -229.602 Base-Backbone interact. energy: -2.717 local terms energy: -249.110322 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -649.600737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800737 (E_RNA) where: Base-Base interactions energy: -348.357 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.888 local terms energy: -199.555676 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: -100.800 (S_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: 11 Temperature: 1.350000 Total energy: -724.991926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.991926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791926 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -174.936 Base-Backbone interact. energy: -1.903 local terms energy: -245.309832 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: -115.200 (S_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: 12 Temperature: 0.900000 Total energy: -1214.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.160219 (E_RNA) where: Base-Base interactions energy: -688.943 where: short stacking energy: -306.912 Base-Backbone interact. energy: 0.241 local terms energy: -345.458298 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -56.924 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: -180.000 (S_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: 12 Temperature: 0.950000 Total energy: -1133.605750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.605750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.805750 (E_RNA) where: Base-Base interactions energy: -657.122 where: short stacking energy: -307.336 Base-Backbone interact. energy: -1.752 local terms energy: -328.932116 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -69.848 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: -145.800 (S_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: 12 Temperature: 1.000000 Total energy: -1184.997976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.997976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.797976 (E_RNA) where: Base-Base interactions energy: -679.471 where: short stacking energy: -292.148 Base-Backbone interact. energy: -2.384 local terms energy: -306.943383 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: -196.200 (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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -929.721734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.721734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.721734 (E_RNA) where: Base-Base interactions energy: -575.413 where: short stacking energy: -252.200 Base-Backbone interact. energy: -0.006 local terms energy: -282.303145 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: -72.000 (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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1069.623398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.223398 (E_RNA) where: Base-Base interactions energy: -579.144 where: short stacking energy: -238.475 Base-Backbone interact. energy: -0.564 local terms energy: -304.514494 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -70.932 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -770.937384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.937384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.937384 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -186.488 Base-Backbone interact. energy: -0.845 local terms energy: -270.247292 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: -81.000 (S_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: 12 Temperature: 1.200000 Total energy: -1034.357778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.357778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.357778 (E_RNA) where: Base-Base interactions energy: -576.034 where: short stacking energy: -245.342 Base-Backbone interact. energy: -1.566 local terms energy: -276.758307 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: -180.000 (S_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: 12 Temperature: 1.250000 Total energy: -796.885927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.885927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.285927 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -192.047 Base-Backbone interact. energy: -0.204 local terms energy: -227.251373 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -129.600 (S_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: 12 Temperature: 1.300000 Total energy: -792.544883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.544883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.544883 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -192.915 Base-Backbone interact. energy: 1.703 local terms energy: -227.789984 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: -135.000 (S_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: 12 Temperature: 1.350000 Total energy: -718.302501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.302501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102501 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.602 local terms energy: -199.301744 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: -124.200 (S_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: 13 Temperature: 0.900000 Total energy: -1232.253444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.253444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.453444 (E_RNA) where: Base-Base interactions energy: -711.995 where: short stacking energy: -310.498 Base-Backbone interact. energy: 2.258 local terms energy: -340.717138 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -80.850 Dist. restrs. and SS energy: -181.800 (S_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: 13 Temperature: 0.950000 Total energy: -1235.557449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.557449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.357449 (E_RNA) where: Base-Base interactions energy: -690.063 where: short stacking energy: -313.483 Base-Backbone interact. energy: -2.291 local terms energy: -338.003143 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: -205.200 (S_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: 13 Temperature: 1.000000 Total energy: -1120.925074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.925074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.325074 (E_RNA) where: Base-Base interactions energy: -646.202 where: short stacking energy: -280.179 Base-Backbone interact. energy: 1.750 local terms energy: -328.872737 where: bonds (distance) C4'-P energy: -73.166 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -77.103 Dist. restrs. and SS energy: -147.600 (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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1135.182635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.182635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.782635 (E_RNA) where: Base-Base interactions energy: -641.834 where: short stacking energy: -280.627 Base-Backbone interact. energy: -0.154 local terms energy: -307.794878 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: -185.400 (S_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: 13 Temperature: 1.100000 Total energy: -915.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.121439 (E_RNA) where: Base-Base interactions energy: -536.754 where: short stacking energy: -237.734 Base-Backbone interact. energy: 0.122 local terms energy: -297.488850 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: -81.000 (S_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: 13 Temperature: 1.150000 Total energy: -1072.877742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.877742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.077742 (E_RNA) where: Base-Base interactions energy: -591.025 where: short stacking energy: -255.330 Base-Backbone interact. energy: -1.609 local terms energy: -298.443081 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: -181.800 (S_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: 13 Temperature: 1.200000 Total energy: -739.724591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.724591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.324591 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -170.181 Base-Backbone interact. energy: -1.106 local terms energy: -228.181907 where: bonds (distance) C4'-P energy: -66.006 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: -95.400 (S_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: 13 Temperature: 1.250000 Total energy: -936.523585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.523585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.523585 (E_RNA) where: Base-Base interactions energy: -522.682 where: short stacking energy: -215.029 Base-Backbone interact. energy: 4.032 local terms energy: -264.873942 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -788.717749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.717749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.717749 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.452 local terms energy: -212.138698 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: -135.000 (S_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: 13 Temperature: 1.350000 Total energy: -760.507840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.307840 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -180.664 Base-Backbone interact. energy: 11.479 local terms energy: -230.243413 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: -133.200 (S_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: 14 Temperature: 0.900000 Total energy: -1267.740965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.740965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.340965 (E_RNA) where: Base-Base interactions energy: -727.586 where: short stacking energy: -296.750 Base-Backbone interact. energy: -0.173 local terms energy: -327.581774 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: -212.400 (S_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: 14 Temperature: 0.950000 Total energy: -1218.380556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.380556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.580556 (E_RNA) where: Base-Base interactions energy: -705.693 where: short stacking energy: -311.170 Base-Backbone interact. energy: -1.170 local terms energy: -329.717032 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: -181.800 (S_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: 14 Temperature: 1.000000 Total energy: -1178.712554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.712554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.112554 (E_RNA) where: Base-Base interactions energy: -682.472 where: short stacking energy: -307.919 Base-Backbone interact. energy: 0.013 local terms energy: -294.653124 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: -201.600 (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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1049.109106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.109106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.709106 (E_RNA) where: Base-Base interactions energy: -604.107 where: short stacking energy: -276.709 Base-Backbone interact. energy: -1.338 local terms energy: -303.264463 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -69.471 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: -140.400 (S_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: 14 Temperature: 1.100000 Total energy: -1106.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.899854 (E_RNA) where: Base-Base interactions energy: -599.079 where: short stacking energy: -263.213 Base-Backbone interact. energy: -1.395 local terms energy: -320.426138 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -80.405 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -906.977200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.977200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.577200 (E_RNA) where: Base-Base interactions energy: -532.909 where: short stacking energy: -220.210 Base-Backbone interact. energy: 1.810 local terms energy: -298.478937 where: bonds (distance) C4'-P energy: -65.169 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: -77.400 (S_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: 14 Temperature: 1.200000 Total energy: -966.146655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.346655 (E_RNA) where: Base-Base interactions energy: -565.166 where: short stacking energy: -250.957 Base-Backbone interact. energy: 0.473 local terms energy: -264.653871 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: -136.800 (S_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: 14 Temperature: 1.250000 Total energy: -686.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661078 (E_RNA) where: Base-Base interactions energy: -355.243 where: short stacking energy: -142.128 Base-Backbone interact. energy: -1.430 local terms energy: -237.988586 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: -91.800 (S_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: -877.380679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.380679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.180679 (E_RNA) where: Base-Base interactions energy: -477.442 where: short stacking energy: -204.431 Base-Backbone interact. energy: -0.672 local terms energy: -248.066374 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -808.140532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.540532 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -184.657 Base-Backbone interact. energy: 0.499 local terms energy: -219.345144 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1271.738622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.738622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.138622 (E_RNA) where: Base-Base interactions energy: -725.994 where: short stacking energy: -303.160 Base-Backbone interact. energy: -3.063 local terms energy: -332.081560 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -75.534 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -78.739 Dist. restrs. and SS energy: -210.600 (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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1205.467873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.467873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.267873 (E_RNA) where: Base-Base interactions energy: -693.271 where: short stacking energy: -298.418 Base-Backbone interact. energy: -1.307 local terms energy: -323.690286 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: -187.200 (S_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: 15 Temperature: 1.000000 Total energy: -1184.466356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.466356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.066356 (E_RNA) where: Base-Base interactions energy: -675.983 where: short stacking energy: -284.693 Base-Backbone interact. energy: -2.103 local terms energy: -311.981294 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: -194.400 (S_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: 15 Temperature: 1.050000 Total energy: -1147.928279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.928279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.328279 (E_RNA) where: Base-Base interactions energy: -650.367 where: short stacking energy: -267.091 Base-Backbone interact. energy: -0.883 local terms energy: -313.078499 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -69.899 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1021.534575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.534575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.934575 (E_RNA) where: Base-Base interactions energy: -597.777 where: short stacking energy: -261.721 Base-Backbone interact. energy: -0.969 local terms energy: -275.188637 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: -147.600 (S_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: 15 Temperature: 1.150000 Total energy: -952.497508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.297508 (E_RNA) where: Base-Base interactions energy: -546.131 where: short stacking energy: -240.868 Base-Backbone interact. energy: -2.532 local terms energy: -261.634419 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: -142.200 (S_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: 15 Temperature: 1.200000 Total energy: -839.333717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.333717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.133717 (E_RNA) where: Base-Base interactions energy: -493.197 where: short stacking energy: -221.517 Base-Backbone interact. energy: 0.675 local terms energy: -267.610855 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: -79.200 (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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -948.928870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.328870 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -226.118 Base-Backbone interact. energy: 5.298 local terms energy: -248.615101 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: -165.600 (S_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: 15 Temperature: 1.300000 Total energy: -681.088227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.088227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488227 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -160.948 Base-Backbone interact. energy: -2.534 local terms energy: -218.003836 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: -93.600 (S_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: 15 Temperature: 1.350000 Total energy: -810.935923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.935923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.335923 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -183.052 Base-Backbone interact. energy: -0.368 local terms energy: -237.880224 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1268.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.106148 (E_RNA) where: Base-Base interactions energy: -725.699 where: short stacking energy: -288.903 Base-Backbone interact. energy: -1.621 local terms energy: -328.786161 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: -212.400 (S_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: -1222.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.846475 (E_RNA) where: Base-Base interactions energy: -706.624 where: short stacking energy: -284.988 Base-Backbone interact. energy: -1.555 local terms energy: -319.667102 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: -194.400 (S_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: 16 Temperature: 1.000000 Total energy: -1203.428063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.428063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.828063 (E_RNA) where: Base-Base interactions energy: -678.411 where: short stacking energy: -284.791 Base-Backbone interact. energy: -2.041 local terms energy: -321.376910 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -74.285 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: -201.600 (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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1167.069120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.069120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.869120 (E_RNA) where: Base-Base interactions energy: -688.752 where: short stacking energy: -280.762 Base-Backbone interact. energy: -2.171 local terms energy: -288.946184 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -70.982 Dist. restrs. and SS energy: -187.200 (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: 16 Temperature: 1.100000 Total energy: -1045.581903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.581903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.181903 (E_RNA) where: Base-Base interactions energy: -584.200 where: short stacking energy: -248.796 Base-Backbone interact. energy: -1.816 local terms energy: -310.165878 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -67.750 Dist. restrs. and SS energy: -149.400 (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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1018.363820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.363820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.963820 (E_RNA) where: Base-Base interactions energy: -581.811 where: short stacking energy: -241.721 Base-Backbone interact. energy: 2.990 local terms energy: -290.142928 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: -149.400 (S_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: 16 Temperature: 1.200000 Total energy: -985.733544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.733544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.333544 (E_RNA) where: Base-Base interactions energy: -535.362 where: short stacking energy: -233.542 Base-Backbone interact. energy: -0.791 local terms energy: -282.181138 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: -167.400 (S_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: 16 Temperature: 1.250000 Total energy: -797.266892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.266892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.666892 (E_RNA) where: Base-Base interactions energy: -491.405 where: short stacking energy: -210.390 Base-Backbone interact. energy: 5.465 local terms energy: -235.726653 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: -75.600 (S_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: 16 Temperature: 1.300000 Total energy: -933.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.577169 (E_RNA) where: Base-Base interactions energy: -513.904 where: short stacking energy: -208.401 Base-Backbone interact. energy: -1.907 local terms energy: -241.766226 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: -176.400 (S_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: 16 Temperature: 1.350000 Total energy: -660.962152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.562152 (E_RNA) where: Base-Base interactions energy: -359.934 where: short stacking energy: -175.307 Base-Backbone interact. energy: 6.765 local terms energy: -221.392974 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1281.041444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.041444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.041444 (E_RNA) where: Base-Base interactions energy: -741.008 where: short stacking energy: -320.060 Base-Backbone interact. energy: 1.086 local terms energy: -325.118805 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: -216.000 (S_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: -1236.426214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.426214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.026214 (E_RNA) where: Base-Base interactions energy: -706.468 where: short stacking energy: -306.806 Base-Backbone interact. energy: -0.640 local terms energy: -325.917711 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: -203.400 (S_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: 17 Temperature: 1.000000 Total energy: -1249.154716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.154716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.154716 (E_RNA) where: Base-Base interactions energy: -707.630 where: short stacking energy: -323.869 Base-Backbone interact. energy: -0.564 local terms energy: -342.961300 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -90.720 Dist. restrs. and SS energy: -198.000 (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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1193.765073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.765073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.365073 (E_RNA) where: Base-Base interactions energy: -690.627 where: short stacking energy: -287.973 Base-Backbone interact. energy: -0.377 local terms energy: -308.361786 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: -194.400 (S_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: -1114.937023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.937023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.137023 (E_RNA) where: Base-Base interactions energy: -648.356 where: short stacking energy: -283.595 Base-Backbone interact. energy: -1.071 local terms energy: -310.710482 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -154.800 (S_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: 17 Temperature: 1.150000 Total energy: -1012.655112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.655112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.655112 (E_RNA) where: Base-Base interactions energy: -573.761 where: short stacking energy: -275.159 Base-Backbone interact. energy: -0.582 local terms energy: -276.311542 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: -162.000 (S_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: 17 Temperature: 1.200000 Total energy: -1016.577029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.577029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.377029 (E_RNA) where: Base-Base interactions energy: -573.723 where: short stacking energy: -250.178 Base-Backbone interact. energy: -1.887 local terms energy: -289.767352 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -968.407775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.407775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.207775 (E_RNA) where: Base-Base interactions energy: -550.458 where: short stacking energy: -229.291 Base-Backbone interact. energy: -1.167 local terms energy: -229.582680 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -691.824140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.824140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424140 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.289 local terms energy: -216.490753 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: -77.400 (S_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: 17 Temperature: 1.350000 Total energy: -700.472996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.472996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072996 (E_RNA) where: Base-Base interactions energy: -359.258 where: short stacking energy: -162.288 Base-Backbone interact. energy: -1.071 local terms energy: -208.743944 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1308.959460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.159460 (E_RNA) where: Base-Base interactions energy: -742.577 where: short stacking energy: -317.388 Base-Backbone interact. energy: -1.503 local terms energy: -347.079520 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: -217.800 (S_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: -1261.016856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.016856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.216856 (E_RNA) where: Base-Base interactions energy: -727.910 where: short stacking energy: -304.308 Base-Backbone interact. energy: -0.782 local terms energy: -332.524948 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: -199.800 (S_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: -1252.523571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.723571 (E_RNA) where: Base-Base interactions energy: -731.405 where: short stacking energy: -309.943 Base-Backbone interact. energy: -1.175 local terms energy: -320.144215 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -87.501 Dist. restrs. and SS energy: -199.800 (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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1227.701538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.701538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.701538 (E_RNA) where: Base-Base interactions energy: -701.159 where: short stacking energy: -301.886 Base-Backbone interact. energy: -1.695 local terms energy: -335.847169 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: -189.000 (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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1096.763754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.763754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.963754 (E_RNA) where: Base-Base interactions energy: -624.804 where: short stacking energy: -256.008 Base-Backbone interact. energy: -2.629 local terms energy: -305.530724 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: -163.800 (S_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: 18 Temperature: 1.150000 Total energy: -1010.950987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.950987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.550987 (E_RNA) where: Base-Base interactions energy: -571.472 where: short stacking energy: -247.253 Base-Backbone interact. energy: -2.409 local terms energy: -278.669744 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: -158.400 (S_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: 18 Temperature: 1.200000 Total energy: -1078.672583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.672583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.672583 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -258.456 Base-Backbone interact. energy: 0.035 local terms energy: -264.594391 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: -207.000 (S_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: 18 Temperature: 1.250000 Total energy: -991.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.025690 (E_RNA) where: Base-Base interactions energy: -556.055 where: short stacking energy: -250.739 Base-Backbone interact. energy: 0.457 local terms energy: -263.428196 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: -172.800 (S_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: 18 Temperature: 1.300000 Total energy: -816.141919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.141919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.941919 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -184.099 Base-Backbone interact. energy: 0.578 local terms energy: -234.450563 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -618.980323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.980323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580323 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.512 local terms energy: -205.649134 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: -77.400 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1341.629419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.629419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.029419 (E_RNA) where: Base-Base interactions energy: -764.546 where: short stacking energy: -331.251 Base-Backbone interact. energy: -2.710 local terms energy: -354.773723 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -74.460 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -84.860 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1286.052688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.052688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.252688 (E_RNA) where: Base-Base interactions energy: -743.277 where: short stacking energy: -312.152 Base-Backbone interact. energy: -1.649 local terms energy: -341.326994 where: bonds (distance) C4'-P energy: -64.959 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -85.701 Dist. restrs. and SS energy: -199.800 (S_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: -1229.552415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.552415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.952415 (E_RNA) where: Base-Base interactions energy: -710.241 where: short stacking energy: -297.103 Base-Backbone interact. energy: -0.444 local terms energy: -317.267182 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -77.564 Dist. restrs. and SS energy: -201.600 (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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1191.400025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.400025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.600025 (E_RNA) where: Base-Base interactions energy: -681.487 where: short stacking energy: -298.638 Base-Backbone interact. energy: -2.812 local terms energy: -316.300800 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -82.721 Dist. restrs. and SS energy: -190.800 (S_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: 19 Temperature: 1.100000 Total energy: -1129.774242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.774242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.574242 (E_RNA) where: Base-Base interactions energy: -657.967 where: short stacking energy: -259.175 Base-Backbone interact. energy: 0.268 local terms energy: -284.874713 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1134.790741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.790741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.790741 (E_RNA) where: Base-Base interactions energy: -620.297 where: short stacking energy: -263.295 Base-Backbone interact. energy: -2.382 local terms energy: -305.111271 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: -207.000 (S_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: 19 Temperature: 1.200000 Total energy: -993.609988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.609988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.409988 (E_RNA) where: Base-Base interactions energy: -558.717 where: short stacking energy: -237.731 Base-Backbone interact. energy: 0.877 local terms energy: -275.569712 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1036.385449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.385449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.985449 (E_RNA) where: Base-Base interactions energy: -585.706 where: short stacking energy: -251.564 Base-Backbone interact. energy: -2.622 local terms energy: -253.656657 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: -194.400 (S_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: 19 Temperature: 1.300000 Total energy: -864.299555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.299555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.499555 (E_RNA) where: Base-Base interactions energy: -476.501 where: short stacking energy: -191.812 Base-Backbone interact. energy: -1.476 local terms energy: -213.522133 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: -172.800 (S_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: 19 Temperature: 1.350000 Total energy: -583.915847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515847 (E_RNA) where: Base-Base interactions energy: -293.107 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.888 local terms energy: -212.520174 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: -77.400 (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: 20 Temperature: 0.900000 Total energy: -1314.291429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.491429 (E_RNA) where: Base-Base interactions energy: -763.377 where: short stacking energy: -323.941 Base-Backbone interact. energy: -1.872 local terms energy: -349.242503 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -70.849 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -101.040 Dist. restrs. and SS energy: -199.800 (S_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: 20 Temperature: 0.950000 Total energy: -1260.719634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.719634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.719634 (E_RNA) where: Base-Base interactions energy: -717.062 where: short stacking energy: -310.813 Base-Backbone interact. energy: -1.471 local terms energy: -326.187216 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -86.640 Dist. restrs. and SS energy: -216.000 (S_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: 20 Temperature: 1.000000 Total energy: -1231.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.628842 (E_RNA) where: Base-Base interactions energy: -701.734 where: short stacking energy: -300.188 Base-Backbone interact. energy: 0.856 local terms energy: -334.751112 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: -196.200 (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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1200.864344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.864344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.064344 (E_RNA) where: Base-Base interactions energy: -698.100 where: short stacking energy: -299.839 Base-Backbone interact. energy: -1.836 local terms energy: -310.128001 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: -190.800 (S_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: 20 Temperature: 1.100000 Total energy: -1145.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.763890 (E_RNA) where: Base-Base interactions energy: -635.918 where: short stacking energy: -281.297 Base-Backbone interact. energy: -3.118 local terms energy: -299.727847 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: -207.000 (S_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: 20 Temperature: 1.150000 Total energy: -1125.817578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.817578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.017578 (E_RNA) where: Base-Base interactions energy: -641.578 where: short stacking energy: -266.002 Base-Backbone interact. energy: -1.383 local terms energy: -301.056149 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: -181.800 (S_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: 20 Temperature: 1.200000 Total energy: -1154.435919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.435919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.035919 (E_RNA) where: Base-Base interactions energy: -638.391 where: short stacking energy: -255.504 Base-Backbone interact. energy: -1.045 local terms energy: -293.600316 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: -221.400 (S_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: -923.374639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.374639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.774639 (E_RNA) where: Base-Base interactions energy: -506.207 where: short stacking energy: -222.058 Base-Backbone interact. energy: 0.802 local terms energy: -261.369852 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: -156.600 (S_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: 20 Temperature: 1.300000 Total energy: -909.185170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.185170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.185170 (E_RNA) where: Base-Base interactions energy: -533.199 where: short stacking energy: -222.734 Base-Backbone interact. energy: 1.644 local terms energy: -197.630625 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: -180.000 (S_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: 20 Temperature: 1.350000 Total energy: -867.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.000418 (E_RNA) where: Base-Base interactions energy: -484.674 where: short stacking energy: -200.342 Base-Backbone interact. energy: 3.095 local terms energy: -229.421615 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1316.990689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.990689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.590689 (E_RNA) where: Base-Base interactions energy: -765.457 where: short stacking energy: -333.528 Base-Backbone interact. energy: -1.887 local terms energy: -346.246285 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -90.651 Dist. restrs. and SS energy: -203.400 (S_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: 21 Temperature: 0.950000 Total energy: -1297.310323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.310323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.310323 (E_RNA) where: Base-Base interactions energy: -742.577 where: short stacking energy: -328.722 Base-Backbone interact. energy: -1.387 local terms energy: -346.345966 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -71.101 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: -207.000 (S_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: 21 Temperature: 1.000000 Total energy: -1207.917653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.917653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.517653 (E_RNA) where: Base-Base interactions energy: -697.820 where: short stacking energy: -289.660 Base-Backbone interact. energy: -2.177 local terms energy: -304.520301 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -75.633 Dist. restrs. and SS energy: -203.400 (S_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: 21 Temperature: 1.050000 Total energy: -1198.330115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.330115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.330115 (E_RNA) where: Base-Base interactions energy: -684.104 where: short stacking energy: -300.198 Base-Backbone interact. energy: -1.678 local terms energy: -323.548011 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -63.476 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: -189.000 (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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1186.123518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.123518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.323518 (E_RNA) where: Base-Base interactions energy: -675.980 where: short stacking energy: -294.008 Base-Backbone interact. energy: -1.196 local terms energy: -300.147077 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -75.354 Dist. restrs. and SS energy: -208.800 (S_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: 21 Temperature: 1.150000 Total energy: -1241.059394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.059394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.259394 (E_RNA) where: Base-Base interactions energy: -700.134 where: short stacking energy: -308.554 Base-Backbone interact. energy: -2.740 local terms energy: -338.386021 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: -199.800 (S_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: 21 Temperature: 1.200000 Total energy: -1100.737138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.737138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.937138 (E_RNA) where: Base-Base interactions energy: -639.678 where: short stacking energy: -266.428 Base-Backbone interact. energy: 0.491 local terms energy: -279.749501 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: -181.800 (S_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: 21 Temperature: 1.250000 Total energy: -1006.439703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.439703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.039703 (E_RNA) where: Base-Base interactions energy: -554.547 where: short stacking energy: -226.955 Base-Backbone interact. energy: -4.282 local terms energy: -271.210909 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -68.759 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: -176.400 (S_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: 21 Temperature: 1.300000 Total energy: -948.890294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.890294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.490294 (E_RNA) where: Base-Base interactions energy: -532.913 where: short stacking energy: -214.902 Base-Backbone interact. energy: -1.132 local terms energy: -256.445421 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: -158.400 (S_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: 21 Temperature: 1.350000 Total energy: -933.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.858405 (E_RNA) where: Base-Base interactions energy: -510.287 where: short stacking energy: -193.146 Base-Backbone interact. energy: -1.995 local terms energy: -250.576040 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -171.000 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1310.563771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.563771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.563771 (E_RNA) where: Base-Base interactions energy: -743.623 where: short stacking energy: -325.589 Base-Backbone interact. energy: 0.196 local terms energy: -351.136538 where: bonds (distance) C4'-P energy: -71.675 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: -216.000 (S_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: 22 Temperature: 0.950000 Total energy: -1292.575260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.575260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.575260 (E_RNA) where: Base-Base interactions energy: -764.702 where: short stacking energy: -324.262 Base-Backbone interact. energy: -2.248 local terms energy: -327.625379 where: bonds (distance) C4'-P energy: -71.446 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -87.954 Dist. restrs. and SS energy: -198.000 (S_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: 22 Temperature: 1.000000 Total energy: -1239.683379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.683379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.083379 (E_RNA) where: Base-Base interactions energy: -720.882 where: short stacking energy: -301.599 Base-Backbone interact. energy: -2.160 local terms energy: -315.041082 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -73.969 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -77.123 Dist. restrs. and SS energy: -201.600 (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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1182.520288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.520288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.920288 (E_RNA) where: Base-Base interactions energy: -689.442 where: short stacking energy: -292.454 Base-Backbone interact. energy: -0.873 local terms energy: -299.605588 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: -192.600 (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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1275.475415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.475415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.675415 (E_RNA) where: Base-Base interactions energy: -732.838 where: short stacking energy: -322.698 Base-Backbone interact. energy: -1.270 local terms energy: -332.566809 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -97.433 Dist. restrs. and SS energy: -208.800 (S_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: 22 Temperature: 1.150000 Total energy: -1154.840969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.840969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.640969 (E_RNA) where: Base-Base interactions energy: -655.066 where: short stacking energy: -295.260 Base-Backbone interact. energy: 0.734 local terms energy: -295.309207 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -205.200 (S_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: 22 Temperature: 1.200000 Total energy: -1067.278186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.278186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.078186 (E_RNA) where: Base-Base interactions energy: -598.684 where: short stacking energy: -231.882 Base-Backbone interact. energy: -0.273 local terms energy: -281.121626 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1078.847372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.847372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.047372 (E_RNA) where: Base-Base interactions energy: -640.213 where: short stacking energy: -248.236 Base-Backbone interact. energy: -4.133 local terms energy: -252.700997 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: -181.800 (S_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: 22 Temperature: 1.300000 Total energy: -1010.445645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.445645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.645645 (E_RNA) where: Base-Base interactions energy: -581.281 where: short stacking energy: -258.803 Base-Backbone interact. energy: -0.002 local terms energy: -265.363144 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: -163.800 (S_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: 22 Temperature: 1.350000 Total energy: -964.518088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.518088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.518088 (E_RNA) where: Base-Base interactions energy: -524.157 where: short stacking energy: -201.249 Base-Backbone interact. energy: -1.336 local terms energy: -250.024698 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: -189.000 (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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1288.069241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.069241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.869241 (E_RNA) where: Base-Base interactions energy: -727.368 where: short stacking energy: -313.982 Base-Backbone interact. energy: 1.843 local terms energy: -348.343731 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -86.880 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1293.058801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.058801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.458801 (E_RNA) where: Base-Base interactions energy: -740.253 where: short stacking energy: -320.952 Base-Backbone interact. energy: -2.017 local terms energy: -349.189083 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -69.238 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -89.453 Dist. restrs. and SS energy: -201.600 (S_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: 23 Temperature: 1.000000 Total energy: -1250.304237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.304237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.904237 (E_RNA) where: Base-Base interactions energy: -721.967 where: short stacking energy: -312.122 Base-Backbone interact. energy: -0.889 local terms energy: -324.048925 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: -203.400 (S_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: 23 Temperature: 1.050000 Total energy: -1310.530277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.530277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.130277 (E_RNA) where: Base-Base interactions energy: -760.153 where: short stacking energy: -325.160 Base-Backbone interact. energy: -0.984 local terms energy: -336.992918 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: -212.400 (S_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: 23 Temperature: 1.100000 Total energy: -1205.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.976600 (E_RNA) where: Base-Base interactions energy: -691.063 where: short stacking energy: -302.357 Base-Backbone interact. energy: -1.831 local terms energy: -320.082985 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: -192.600 (S_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: 23 Temperature: 1.150000 Total energy: -1193.584344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.584344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.384344 (E_RNA) where: Base-Base interactions energy: -676.538 where: short stacking energy: -294.915 Base-Backbone interact. energy: -0.070 local terms energy: -311.777146 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: -205.200 (S_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: 23 Temperature: 1.200000 Total energy: -1091.206654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.206654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.406654 (E_RNA) where: Base-Base interactions energy: -597.379 where: short stacking energy: -249.090 Base-Backbone interact. energy: -1.036 local terms energy: -283.991847 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: -208.800 (S_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: -1012.075098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.075098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.675098 (E_RNA) where: Base-Base interactions energy: -567.125 where: short stacking energy: -236.750 Base-Backbone interact. energy: -1.483 local terms energy: -276.066962 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: -167.400 (S_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: 23 Temperature: 1.300000 Total energy: -1020.972326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.972326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.372326 (E_RNA) where: Base-Base interactions energy: -590.293 where: short stacking energy: -232.626 Base-Backbone interact. energy: 0.601 local terms energy: -256.680392 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: -174.600 (S_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: 23 Temperature: 1.350000 Total energy: -986.294606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.294606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.894606 (E_RNA) where: Base-Base interactions energy: -531.203 where: short stacking energy: -213.021 Base-Backbone interact. energy: -0.309 local terms energy: -269.383379 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1285.375983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.375983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.575983 (E_RNA) where: Base-Base interactions energy: -743.310 where: short stacking energy: -327.047 Base-Backbone interact. energy: 3.016 local terms energy: -336.281315 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -82.851 Dist. restrs. and SS energy: -208.800 (S_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: 24 Temperature: 0.950000 Total energy: -1295.044871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.044871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.244871 (E_RNA) where: Base-Base interactions energy: -752.610 where: short stacking energy: -338.994 Base-Backbone interact. energy: -1.245 local terms energy: -341.389708 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -97.516 Dist. restrs. and SS energy: -199.800 (S_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: 24 Temperature: 1.000000 Total energy: -1320.561928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.561928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.361928 (E_RNA) where: Base-Base interactions energy: -762.063 where: short stacking energy: -322.965 Base-Backbone interact. energy: -2.585 local terms energy: -350.713925 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -96.584 Dist. restrs. and SS energy: -205.200 (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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1226.748135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.748135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.748135 (E_RNA) where: Base-Base interactions energy: -716.083 where: short stacking energy: -293.648 Base-Backbone interact. energy: -0.228 local terms energy: -312.437284 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -69.870 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -198.000 (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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1218.044004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.044004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.244004 (E_RNA) where: Base-Base interactions energy: -702.238 where: short stacking energy: -297.636 Base-Backbone interact. energy: -1.539 local terms energy: -314.466937 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: -199.800 (S_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: 24 Temperature: 1.150000 Total energy: -1178.094624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.094624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.294624 (E_RNA) where: Base-Base interactions energy: -680.473 where: short stacking energy: -300.135 Base-Backbone interact. energy: 0.629 local terms energy: -289.450869 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: -208.800 (S_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: 24 Temperature: 1.200000 Total energy: -1077.764502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.764502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.564502 (E_RNA) where: Base-Base interactions energy: -592.866 where: short stacking energy: -239.030 Base-Backbone interact. energy: -1.875 local terms energy: -277.823772 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: -205.200 (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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1023.457266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.457266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.057266 (E_RNA) where: Base-Base interactions energy: -564.625 where: short stacking energy: -230.880 Base-Backbone interact. energy: -0.358 local terms energy: -291.074505 where: bonds (distance) C4'-P energy: -69.675 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: -167.400 (S_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: 24 Temperature: 1.300000 Total energy: -1008.712886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.712886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.312886 (E_RNA) where: Base-Base interactions energy: -575.703 where: short stacking energy: -256.193 Base-Backbone interact. energy: -1.234 local terms energy: -246.375499 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -970.393925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.393925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.193925 (E_RNA) where: Base-Base interactions energy: -548.936 where: short stacking energy: -224.451 Base-Backbone interact. energy: 1.163 local terms energy: -244.421626 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: -178.200 (S_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: 25 Temperature: 0.900000 Total energy: -1289.967395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.967395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.967395 (E_RNA) where: Base-Base interactions energy: -724.127 where: short stacking energy: -299.774 Base-Backbone interact. energy: -3.141 local terms energy: -346.698928 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -80.875 Dist. restrs. and SS energy: -216.000 (S_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: 25 Temperature: 0.950000 Total energy: -1348.075813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.075813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.675813 (E_RNA) where: Base-Base interactions energy: -783.474 where: short stacking energy: -314.739 Base-Backbone interact. energy: -1.336 local terms energy: -341.865813 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -94.082 Dist. restrs. and SS energy: -221.400 (S_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: 25 Temperature: 1.000000 Total energy: -1279.109281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.109281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.509281 (E_RNA) where: Base-Base interactions energy: -756.270 where: short stacking energy: -321.807 Base-Backbone interact. energy: -0.031 local terms energy: -321.207746 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -68.755 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -90.534 Dist. restrs. and SS energy: -201.600 (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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1261.335362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.335362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.335362 (E_RNA) where: Base-Base interactions energy: -720.001 where: short stacking energy: -313.844 Base-Backbone interact. energy: -0.424 local terms energy: -333.910327 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: -207.000 (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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1193.645595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.645595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.845595 (E_RNA) where: Base-Base interactions energy: -705.120 where: short stacking energy: -284.564 Base-Backbone interact. energy: -0.474 local terms energy: -288.251359 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: -199.800 (S_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: 25 Temperature: 1.150000 Total energy: -1222.800075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.800075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.600075 (E_RNA) where: Base-Base interactions energy: -691.051 where: short stacking energy: -301.865 Base-Backbone interact. energy: 0.298 local terms energy: -317.847084 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: -214.200 (S_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: 25 Temperature: 1.200000 Total energy: -1070.439577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.439577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.639577 (E_RNA) where: Base-Base interactions energy: -596.388 where: short stacking energy: -244.310 Base-Backbone interact. energy: -1.630 local terms energy: -272.621321 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: -199.800 (S_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: 25 Temperature: 1.250000 Total energy: -1080.357966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.357966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.957966 (E_RNA) where: Base-Base interactions energy: -613.911 where: short stacking energy: -280.005 Base-Backbone interact. energy: -1.452 local terms energy: -297.595297 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -75.120 Dist. restrs. and SS energy: -167.400 (S_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: 25 Temperature: 1.300000 Total energy: -1082.307520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.307520 (E_RNA) where: Base-Base interactions energy: -622.116 where: short stacking energy: -246.473 Base-Backbone interact. energy: -0.318 local terms energy: -252.873688 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -931.701058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.701058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.901058 (E_RNA) where: Base-Base interactions energy: -500.247 where: short stacking energy: -213.579 Base-Backbone interact. energy: 3.839 local terms energy: -262.493161 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: -172.800 (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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1364.003877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.003877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.803877 (E_RNA) where: Base-Base interactions energy: -792.887 where: short stacking energy: -338.723 Base-Backbone interact. energy: -0.801 local terms energy: -356.115464 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -91.906 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1264.726505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.726505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.126505 (E_RNA) where: Base-Base interactions energy: -719.723 where: short stacking energy: -298.733 Base-Backbone interact. energy: -4.331 local terms energy: -330.072922 where: bonds (distance) C4'-P energy: -65.657 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: -210.600 (S_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: 26 Temperature: 1.000000 Total energy: -1293.688250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.688250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.488250 (E_RNA) where: Base-Base interactions energy: -752.534 where: short stacking energy: -321.995 Base-Backbone interact. energy: -0.900 local terms energy: -326.053962 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1236.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.803801 (E_RNA) where: Base-Base interactions energy: -707.894 where: short stacking energy: -299.007 Base-Backbone interact. energy: -1.397 local terms energy: -325.512643 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -201.600 (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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1263.491244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.491244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.091244 (E_RNA) where: Base-Base interactions energy: -740.605 where: short stacking energy: -314.187 Base-Backbone interact. energy: -1.106 local terms energy: -309.380731 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: -212.400 (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: 26 Temperature: 1.150000 Total energy: -1151.411178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.411178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.811178 (E_RNA) where: Base-Base interactions energy: -678.583 where: short stacking energy: -274.312 Base-Backbone interact. energy: -1.911 local terms energy: -269.317614 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: -201.600 (S_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: 26 Temperature: 1.200000 Total energy: -1095.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.719374 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -272.039 Base-Backbone interact. energy: -0.585 local terms energy: -296.935569 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -69.918 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: -167.400 (S_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: 26 Temperature: 1.250000 Total energy: -1068.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.397629 (E_RNA) where: Base-Base interactions energy: -614.291 where: short stacking energy: -250.897 Base-Backbone interact. energy: 6.119 local terms energy: -251.226028 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: -208.800 (S_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: 26 Temperature: 1.300000 Total energy: -1141.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.104716 (E_RNA) where: Base-Base interactions energy: -648.536 where: short stacking energy: -276.771 Base-Backbone interact. energy: -1.062 local terms energy: -274.506915 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1007.734820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.734820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.734820 (E_RNA) where: Base-Base interactions energy: -557.198 where: short stacking energy: -246.558 Base-Backbone interact. energy: 0.999 local terms energy: -262.535901 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: -189.000 (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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1377.970318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.970318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.370318 (E_RNA) where: Base-Base interactions energy: -799.867 where: short stacking energy: -342.085 Base-Backbone interact. energy: -2.088 local terms energy: -356.415170 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -93.529 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1336.583686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.583686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.383686 (E_RNA) where: Base-Base interactions energy: -768.024 where: short stacking energy: -348.364 Base-Backbone interact. energy: -1.273 local terms energy: -353.086366 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -69.265 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -94.828 Dist. restrs. and SS energy: -214.200 (S_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: 27 Temperature: 1.000000 Total energy: -1227.494668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.494668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.694668 (E_RNA) where: Base-Base interactions energy: -682.776 where: short stacking energy: -287.779 Base-Backbone interact. energy: -1.208 local terms energy: -334.711234 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: -208.800 (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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1308.292263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.292263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.092263 (E_RNA) where: Base-Base interactions energy: -752.869 where: short stacking energy: -316.829 Base-Backbone interact. energy: -1.645 local terms energy: -339.577775 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -67.111 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -97.267 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1225.717220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.717220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.917220 (E_RNA) where: Base-Base interactions energy: -699.743 where: short stacking energy: -304.536 Base-Backbone interact. energy: -2.508 local terms energy: -323.666414 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: -199.800 (S_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: 27 Temperature: 1.150000 Total energy: -1165.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.828293 (E_RNA) where: Base-Base interactions energy: -679.869 where: short stacking energy: -277.448 Base-Backbone interact. energy: 4.060 local terms energy: -290.019090 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: -199.800 (S_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: 27 Temperature: 1.200000 Total energy: -1026.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.101231 (E_RNA) where: Base-Base interactions energy: -583.710 where: short stacking energy: -242.249 Base-Backbone interact. energy: -0.826 local terms energy: -274.564770 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -65.865 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: -167.400 (S_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: 27 Temperature: 1.250000 Total energy: -1141.723953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.723953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.523953 (E_RNA) where: Base-Base interactions energy: -624.351 where: short stacking energy: -257.645 Base-Backbone interact. energy: -2.315 local terms energy: -291.858452 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1089.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.523793 (E_RNA) where: Base-Base interactions energy: -605.998 where: short stacking energy: -258.216 Base-Backbone interact. energy: 2.329 local terms energy: -271.854339 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1022.308192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.308192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.708192 (E_RNA) where: Base-Base interactions energy: -575.860 where: short stacking energy: -246.204 Base-Backbone interact. energy: -1.342 local terms energy: -252.505678 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: -192.600 (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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1378.446986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.446986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.246986 (E_RNA) where: Base-Base interactions energy: -783.818 where: short stacking energy: -329.397 Base-Backbone interact. energy: -3.345 local terms energy: -368.084526 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: -223.200 (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: 28 Temperature: 0.950000 Total energy: -1338.365706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.365706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.165706 (E_RNA) where: Base-Base interactions energy: -773.241 where: short stacking energy: -349.729 Base-Backbone interact. energy: -2.286 local terms energy: -348.639214 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: -214.200 (S_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: 28 Temperature: 1.000000 Total energy: -1335.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.720543 (E_RNA) where: Base-Base interactions energy: -760.604 where: short stacking energy: -326.933 Base-Backbone interact. energy: -2.060 local terms energy: -359.056976 where: bonds (distance) C4'-P energy: -71.238 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -81.305 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -98.620 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1227.873072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.873072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.073072 (E_RNA) where: Base-Base interactions energy: -700.584 where: short stacking energy: -294.358 Base-Backbone interact. energy: -1.594 local terms energy: -307.894986 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: -217.800 (S_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: 28 Temperature: 1.100000 Total energy: -1214.573338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.573338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.773338 (E_RNA) where: Base-Base interactions energy: -712.874 where: short stacking energy: -300.910 Base-Backbone interact. energy: -2.410 local terms energy: -299.489632 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -199.800 (S_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: 28 Temperature: 1.150000 Total energy: -1205.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.670658 (E_RNA) where: Base-Base interactions energy: -703.495 where: short stacking energy: -306.571 Base-Backbone interact. energy: -1.949 local terms energy: -295.226678 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -84.392 Dist. restrs. and SS energy: -205.200 (S_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: 28 Temperature: 1.200000 Total energy: -1187.593985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.593985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.993985 (E_RNA) where: Base-Base interactions energy: -680.120 where: short stacking energy: -288.619 Base-Backbone interact. energy: 1.552 local terms energy: -289.426437 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -73.168 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1035.688887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.088887 (E_RNA) where: Base-Base interactions energy: -577.220 where: short stacking energy: -271.849 Base-Backbone interact. energy: -0.154 local terms energy: -292.715703 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: -165.600 (S_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: 28 Temperature: 1.300000 Total energy: -1070.252148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.252148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.252148 (E_RNA) where: Base-Base interactions energy: -605.723 where: short stacking energy: -250.015 Base-Backbone interact. energy: 0.969 local terms energy: -258.498412 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1031.464035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.464035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.664035 (E_RNA) where: Base-Base interactions energy: -575.332 where: short stacking energy: -241.191 Base-Backbone interact. energy: -1.640 local terms energy: -263.692082 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: -190.800 (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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1394.399710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.399710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.199710 (E_RNA) where: Base-Base interactions energy: -813.096 where: short stacking energy: -342.875 Base-Backbone interact. energy: -2.277 local terms energy: -355.826023 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -96.635 Dist. restrs. and SS energy: -223.200 (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: 29 Temperature: 0.950000 Total energy: -1363.997901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.997901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.397901 (E_RNA) where: Base-Base interactions energy: -792.469 where: short stacking energy: -359.047 Base-Backbone interact. energy: -0.062 local terms energy: -360.866117 where: bonds (distance) C4'-P energy: -70.269 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -99.932 Dist. restrs. and SS energy: -210.600 (S_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: 29 Temperature: 1.000000 Total energy: -1351.044610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.044610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.644610 (E_RNA) where: Base-Base interactions energy: -773.885 where: short stacking energy: -341.089 Base-Backbone interact. energy: -3.446 local terms energy: -361.313445 where: bonds (distance) C4'-P energy: -70.787 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -98.231 Dist. restrs. and SS energy: -212.400 (S_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: 29 Temperature: 1.050000 Total energy: -1246.898861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.898861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.098861 (E_RNA) where: Base-Base interactions energy: -712.845 where: short stacking energy: -295.586 Base-Backbone interact. energy: -1.701 local terms energy: -332.553258 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -89.948 Dist. restrs. and SS energy: -199.800 (S_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: 29 Temperature: 1.100000 Total energy: -1202.752996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.752996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.552996 (E_RNA) where: Base-Base interactions energy: -673.811 where: short stacking energy: -289.815 Base-Backbone interact. energy: 0.795 local terms energy: -315.537166 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1214.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.725544 (E_RNA) where: Base-Base interactions energy: -716.566 where: short stacking energy: -294.425 Base-Backbone interact. energy: 3.417 local terms energy: -294.576079 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -83.155 Dist. restrs. and SS energy: -207.000 (S_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: 29 Temperature: 1.200000 Total energy: -1207.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.229884 (E_RNA) where: Base-Base interactions energy: -686.911 where: short stacking energy: -272.589 Base-Backbone interact. energy: -1.358 local terms energy: -299.961512 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1089.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.127175 (E_RNA) where: Base-Base interactions energy: -610.099 where: short stacking energy: -242.509 Base-Backbone interact. energy: -1.667 local terms energy: -270.361326 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: -207.000 (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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -991.819768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.819768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.819768 (E_RNA) where: Base-Base interactions energy: -573.039 where: short stacking energy: -244.702 Base-Backbone interact. energy: 4.019 local terms energy: -251.799657 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -993.039097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.039097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.839097 (E_RNA) where: Base-Base interactions energy: -546.404 where: short stacking energy: -226.949 Base-Backbone interact. energy: -3.192 local terms energy: -256.242772 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: -187.200 (S_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: 30 Temperature: 0.900000 Total energy: -1389.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.323685 (E_RNA) where: Base-Base interactions energy: -816.043 where: short stacking energy: -339.888 Base-Backbone interact. energy: 2.199 local terms energy: -356.479856 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -98.109 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1361.024431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.024431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.024431 (E_RNA) where: Base-Base interactions energy: -790.777 where: short stacking energy: -339.248 Base-Backbone interact. energy: -1.114 local terms energy: -353.133748 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -73.099 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -101.673 Dist. restrs. and SS energy: -216.000 (S_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: 30 Temperature: 1.000000 Total energy: -1344.606876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.606876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.606876 (E_RNA) where: Base-Base interactions energy: -772.644 where: short stacking energy: -328.851 Base-Backbone interact. energy: -3.602 local terms energy: -352.360841 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -98.063 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1253.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.827469 (E_RNA) where: Base-Base interactions energy: -724.648 where: short stacking energy: -297.389 Base-Backbone interact. energy: -1.823 local terms energy: -314.356520 where: bonds (distance) C4'-P energy: -74.531 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: -212.400 (S_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: 30 Temperature: 1.100000 Total energy: -1243.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.282122 (E_RNA) where: Base-Base interactions energy: -728.840 where: short stacking energy: -305.114 Base-Backbone interact. energy: -0.811 local terms energy: -310.630333 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: -203.400 (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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1184.164956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.164956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.964956 (E_RNA) where: Base-Base interactions energy: -689.475 where: short stacking energy: -287.618 Base-Backbone interact. energy: -1.248 local terms energy: -288.241125 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: -205.200 (S_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: 30 Temperature: 1.200000 Total energy: -1244.387929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.387929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.187929 (E_RNA) where: Base-Base interactions energy: -713.776 where: short stacking energy: -321.828 Base-Backbone interact. energy: -0.741 local terms energy: -315.670305 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1082.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.657330 (E_RNA) where: Base-Base interactions energy: -605.599 where: short stacking energy: -249.960 Base-Backbone interact. energy: 0.822 local terms energy: -273.880067 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: -203.400 (S_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: 30 Temperature: 1.300000 Total energy: -974.340448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.140448 (E_RNA) where: Base-Base interactions energy: -515.686 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.366 local terms energy: -289.088079 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: -169.200 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -986.402132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.402132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.602132 (E_RNA) where: Base-Base interactions energy: -552.857 where: short stacking energy: -217.536 Base-Backbone interact. energy: -2.590 local terms energy: -240.155136 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: -190.800 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1404.663483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.663483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.463483 (E_RNA) where: Base-Base interactions energy: -823.135 where: short stacking energy: -352.957 Base-Backbone interact. energy: -0.699 local terms energy: -357.629320 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -103.447 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1358.967248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.967248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.967248 (E_RNA) where: Base-Base interactions energy: -773.245 where: short stacking energy: -340.121 Base-Backbone interact. energy: -2.345 local terms energy: -367.377517 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -73.201 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: -216.000 (S_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: 31 Temperature: 1.000000 Total energy: -1341.850276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.850276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.650276 (E_RNA) where: Base-Base interactions energy: -789.821 where: short stacking energy: -345.177 Base-Backbone interact. energy: -2.641 local terms energy: -335.189015 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -102.546 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1261.357379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.357379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.357379 (E_RNA) where: Base-Base interactions energy: -733.644 where: short stacking energy: -297.395 Base-Backbone interact. energy: -0.647 local terms energy: -320.065876 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -86.586 Dist. restrs. and SS energy: -207.000 (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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1250.928188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.928188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.728188 (E_RNA) where: Base-Base interactions energy: -711.184 where: short stacking energy: -284.962 Base-Backbone interact. energy: -2.595 local terms energy: -322.949026 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -70.279 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: -214.200 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1232.949021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.949021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.349021 (E_RNA) where: Base-Base interactions energy: -713.340 where: short stacking energy: -313.306 Base-Backbone interact. energy: -1.173 local terms energy: -298.836485 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -85.411 Dist. restrs. and SS energy: -219.600 (S_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: 31 Temperature: 1.200000 Total energy: -1184.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.208305 (E_RNA) where: Base-Base interactions energy: -673.800 where: short stacking energy: -291.372 Base-Backbone interact. energy: -1.443 local terms energy: -289.966181 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1010.764499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.764499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.964499 (E_RNA) where: Base-Base interactions energy: -599.687 where: short stacking energy: -257.329 Base-Backbone interact. energy: -1.145 local terms energy: -246.132337 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: -163.800 (S_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: 31 Temperature: 1.300000 Total energy: -1010.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.219440 (E_RNA) where: Base-Base interactions energy: -558.036 where: short stacking energy: -220.789 Base-Backbone interact. energy: 7.163 local terms energy: -267.345994 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1061.979101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.979101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.179101 (E_RNA) where: Base-Base interactions energy: -595.577 where: short stacking energy: -253.922 Base-Backbone interact. energy: -0.368 local terms energy: -266.234184 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -199.800 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1394.148008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.148008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.948008 (E_RNA) where: Base-Base interactions energy: -815.618 where: short stacking energy: -337.491 Base-Backbone interact. energy: -0.947 local terms energy: -354.382349 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -83.043 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -95.796 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1362.093949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.093949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.693949 (E_RNA) where: Base-Base interactions energy: -792.207 where: short stacking energy: -320.528 Base-Backbone interact. energy: -1.514 local terms energy: -355.973406 where: bonds (distance) C4'-P energy: -66.794 bonds (distance) P-C4' energy: -71.713 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: -212.400 (S_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: 32 Temperature: 1.000000 Total energy: -1345.588780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.588780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.788780 (E_RNA) where: Base-Base interactions energy: -777.891 where: short stacking energy: -350.154 Base-Backbone interact. energy: -0.808 local terms energy: -358.089694 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -110.224 Dist. restrs. and SS energy: -208.800 (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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1271.485995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.485995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.285995 (E_RNA) where: Base-Base interactions energy: -734.086 where: short stacking energy: -286.742 Base-Backbone interact. energy: 0.063 local terms energy: -323.263446 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -85.449 Dist. restrs. and SS energy: -214.200 (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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1253.401606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.401606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.001606 (E_RNA) where: Base-Base interactions energy: -723.926 where: short stacking energy: -313.117 Base-Backbone interact. energy: 0.413 local terms energy: -308.488851 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: -221.400 (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: 32 Temperature: 1.150000 Total energy: -1220.514264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.514264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.514264 (E_RNA) where: Base-Base interactions energy: -705.233 where: short stacking energy: -283.723 Base-Backbone interact. energy: -0.072 local terms energy: -308.208822 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: -207.000 (S_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: 32 Temperature: 1.200000 Total energy: -1169.390809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.390809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.790809 (E_RNA) where: Base-Base interactions energy: -669.341 where: short stacking energy: -272.836 Base-Backbone interact. energy: -1.258 local terms energy: -288.191844 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: -210.600 (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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1010.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.598084 (E_RNA) where: Base-Base interactions energy: -562.566 where: short stacking energy: -247.195 Base-Backbone interact. energy: -0.562 local terms energy: -276.470361 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: -171.000 (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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1133.092576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.092576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.692576 (E_RNA) where: Base-Base interactions energy: -639.602 where: short stacking energy: -260.375 Base-Backbone interact. energy: -1.186 local terms energy: -279.904728 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: -212.400 (S_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: 32 Temperature: 1.350000 Total energy: -1104.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.031348 (E_RNA) where: Base-Base interactions energy: -630.527 where: short stacking energy: -263.260 Base-Backbone interact. energy: 0.043 local terms energy: -266.548314 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: -207.000 (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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1396.641100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.641100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.241100 (E_RNA) where: Base-Base interactions energy: -802.713 where: short stacking energy: -354.488 Base-Backbone interact. energy: -1.386 local terms energy: -371.141546 where: bonds (distance) C4'-P energy: -66.702 bonds (distance) P-C4' energy: -67.749 flat angles C4'-P-C4' energy: -78.937 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -106.706 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1374.118961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.118961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.718961 (E_RNA) where: Base-Base interactions energy: -800.087 where: short stacking energy: -342.180 Base-Backbone interact. energy: -0.826 local terms energy: -360.806421 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -98.723 Dist. restrs. and SS energy: -212.400 (S_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: 33 Temperature: 1.000000 Total energy: -1335.670839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.670839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.270839 (E_RNA) where: Base-Base interactions energy: -781.606 where: short stacking energy: -339.416 Base-Backbone interact. energy: 2.929 local terms energy: -344.593554 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -103.833 Dist. restrs. and SS energy: -212.400 (S_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: 33 Temperature: 1.050000 Total energy: -1289.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.156053 (E_RNA) where: Base-Base interactions energy: -753.114 where: short stacking energy: -319.772 Base-Backbone interact. energy: 0.778 local terms energy: -328.820211 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -73.686 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: -208.800 (S_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: 33 Temperature: 1.100000 Total energy: -1300.161077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.161077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.761077 (E_RNA) where: Base-Base interactions energy: -750.355 where: short stacking energy: -305.024 Base-Backbone interact. energy: -1.458 local terms energy: -326.948245 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -57.410 tors. eta vs tors. theta energy: -90.483 Dist. restrs. and SS energy: -221.400 (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: 33 Temperature: 1.150000 Total energy: -1215.101555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.101555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.701555 (E_RNA) where: Base-Base interactions energy: -694.998 where: short stacking energy: -284.253 Base-Backbone interact. energy: 0.049 local terms energy: -307.752405 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -63.158 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: -212.400 (S_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: 33 Temperature: 1.200000 Total energy: -1185.431370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.431370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.031370 (E_RNA) where: Base-Base interactions energy: -674.055 where: short stacking energy: -279.311 Base-Backbone interact. energy: -0.364 local terms energy: -289.612489 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: -221.400 (S_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: 33 Temperature: 1.250000 Total energy: -1182.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.937130 (E_RNA) where: Base-Base interactions energy: -662.933 where: short stacking energy: -269.551 Base-Backbone interact. energy: 1.135 local terms energy: -303.138476 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: -217.800 (S_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: 33 Temperature: 1.300000 Total energy: -989.934432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.934432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.334432 (E_RNA) where: Base-Base interactions energy: -559.315 where: short stacking energy: -234.871 Base-Backbone interact. energy: -0.419 local terms energy: -264.600393 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: -165.600 (S_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: 33 Temperature: 1.350000 Total energy: -1072.367831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.367831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.967831 (E_RNA) where: Base-Base interactions energy: -601.444 where: short stacking energy: -239.130 Base-Backbone interact. energy: -0.570 local terms energy: -266.954183 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: -203.400 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1416.551955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.551955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.151955 (E_RNA) where: Base-Base interactions energy: -816.716 where: short stacking energy: -354.073 Base-Backbone interact. energy: -0.612 local terms energy: -377.823684 where: bonds (distance) C4'-P energy: -66.119 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -80.612 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -104.633 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1360.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.047644 (E_RNA) where: Base-Base interactions energy: -789.478 where: short stacking energy: -341.901 Base-Backbone interact. energy: -0.320 local terms energy: -354.250010 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -97.253 Dist. restrs. and SS energy: -216.000 (S_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: 34 Temperature: 1.000000 Total energy: -1343.534428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.534428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.734428 (E_RNA) where: Base-Base interactions energy: -779.857 where: short stacking energy: -334.719 Base-Backbone interact. energy: -1.673 local terms energy: -344.204288 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -104.367 Dist. restrs. and SS energy: -217.800 (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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1287.063365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.063365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.663365 (E_RNA) where: Base-Base interactions energy: -720.243 where: short stacking energy: -300.856 Base-Backbone interact. energy: -1.893 local terms energy: -352.527389 where: bonds (distance) C4'-P energy: -74.947 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -91.190 Dist. restrs. and SS energy: -212.400 (S_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: 34 Temperature: 1.100000 Total energy: -1305.019790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.019790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.619790 (E_RNA) where: Base-Base interactions energy: -740.413 where: short stacking energy: -318.432 Base-Backbone interact. energy: -2.146 local terms energy: -341.060862 where: bonds (distance) C4'-P energy: -70.140 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -95.155 Dist. restrs. and SS energy: -221.400 (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: 34 Temperature: 1.150000 Total energy: -1235.738308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.938308 (E_RNA) where: Base-Base interactions energy: -697.161 where: short stacking energy: -292.791 Base-Backbone interact. energy: -1.527 local terms energy: -328.250673 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -50.075 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: -208.800 (S_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: 34 Temperature: 1.200000 Total energy: -1198.772284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.772284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.172284 (E_RNA) where: Base-Base interactions energy: -687.520 where: short stacking energy: -288.871 Base-Backbone interact. energy: -1.188 local terms energy: -290.464606 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1171.126666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.126666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.526666 (E_RNA) where: Base-Base interactions energy: -668.598 where: short stacking energy: -272.376 Base-Backbone interact. energy: -1.674 local terms energy: -290.255236 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: -210.600 (S_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: 34 Temperature: 1.300000 Total energy: -1103.540088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.540088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.740088 (E_RNA) where: Base-Base interactions energy: -634.032 where: short stacking energy: -270.815 Base-Backbone interact. energy: -1.839 local terms energy: -267.869271 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: -199.800 (S_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: 34 Temperature: 1.350000 Total energy: -977.754677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.754677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.354677 (E_RNA) where: Base-Base interactions energy: -552.990 where: short stacking energy: -240.537 Base-Backbone interact. energy: -0.811 local terms energy: -256.554582 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: -167.400 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1422.624983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.624983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.424983 (E_RNA) where: Base-Base interactions energy: -829.850 where: short stacking energy: -373.141 Base-Backbone interact. energy: -0.302 local terms energy: -369.273212 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -59.391 tors. eta vs tors. theta energy: -110.071 Dist. restrs. and SS energy: -223.200 (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: 35 Temperature: 0.950000 Total energy: -1374.543295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.543295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.543295 (E_RNA) where: Base-Base interactions energy: -795.352 where: short stacking energy: -361.045 Base-Backbone interact. energy: -1.955 local terms energy: -361.235550 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -57.395 tors. eta vs tors. theta energy: -100.893 Dist. restrs. and SS energy: -216.000 (S_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: 35 Temperature: 1.000000 Total energy: -1354.673900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.673900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.273900 (E_RNA) where: Base-Base interactions energy: -780.534 where: short stacking energy: -338.884 Base-Backbone interact. energy: -1.967 local terms energy: -359.773028 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -95.966 Dist. restrs. and SS energy: -212.400 (S_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: -1319.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.589946 (E_RNA) where: Base-Base interactions energy: -758.564 where: short stacking energy: -325.620 Base-Backbone interact. energy: 0.631 local terms energy: -341.657409 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -102.174 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1259.688510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.688510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.688510 (E_RNA) where: Base-Base interactions energy: -732.602 where: short stacking energy: -317.209 Base-Backbone interact. energy: 0.752 local terms energy: -320.838713 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: -207.000 (S_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: 35 Temperature: 1.150000 Total energy: -1219.621830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.621830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.621830 (E_RNA) where: Base-Base interactions energy: -705.974 where: short stacking energy: -295.607 Base-Backbone interact. energy: -0.439 local terms energy: -297.208825 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -91.538 Dist. restrs. and SS energy: -216.000 (S_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: 35 Temperature: 1.200000 Total energy: -1222.215422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.215422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.415422 (E_RNA) where: Base-Base interactions energy: -696.155 where: short stacking energy: -282.844 Base-Backbone interact. energy: -0.383 local terms energy: -307.876841 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: -217.800 (S_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: 35 Temperature: 1.250000 Total energy: -1130.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.454904 (E_RNA) where: Base-Base interactions energy: -644.016 where: short stacking energy: -277.468 Base-Backbone interact. energy: 2.040 local terms energy: -290.479479 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1133.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.850186 (E_RNA) where: Base-Base interactions energy: -642.032 where: short stacking energy: -256.863 Base-Backbone interact. energy: -0.387 local terms energy: -280.430779 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -65.183 Dist. restrs. and SS energy: -210.600 (S_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: 35 Temperature: 1.350000 Total energy: -957.676774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.676774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.676774 (E_RNA) where: Base-Base interactions energy: -543.585 where: short stacking energy: -238.286 Base-Backbone interact. energy: 0.399 local terms energy: -252.490574 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1423.024407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.024407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.624407 (E_RNA) where: Base-Base interactions energy: -833.750 where: short stacking energy: -359.762 Base-Backbone interact. energy: -2.826 local terms energy: -365.048340 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -99.902 Dist. restrs. and SS energy: -221.400 (S_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: 36 Temperature: 0.950000 Total energy: -1364.692676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.692676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.492676 (E_RNA) where: Base-Base interactions energy: -802.412 where: short stacking energy: -356.705 Base-Backbone interact. energy: -0.794 local terms energy: -347.286311 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -80.053 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: -214.200 (S_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: 36 Temperature: 1.000000 Total energy: -1378.569918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.569918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.169918 (E_RNA) where: Base-Base interactions energy: -788.866 where: short stacking energy: -348.544 Base-Backbone interact. energy: -1.675 local terms energy: -366.628637 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -108.522 Dist. restrs. and SS energy: -221.400 (S_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: 36 Temperature: 1.050000 Total energy: -1333.148439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.148439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.548439 (E_RNA) where: Base-Base interactions energy: -757.910 where: short stacking energy: -323.284 Base-Backbone interact. energy: -1.392 local terms energy: -363.247235 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -97.406 Dist. restrs. and SS energy: -210.600 (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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1277.343984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.343984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.343984 (E_RNA) where: Base-Base interactions energy: -731.180 where: short stacking energy: -308.689 Base-Backbone interact. energy: -0.360 local terms energy: -329.804043 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -89.262 Dist. restrs. and SS energy: -216.000 (S_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: 36 Temperature: 1.150000 Total energy: -1231.797578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.797578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.197578 (E_RNA) where: Base-Base interactions energy: -709.304 where: short stacking energy: -289.288 Base-Backbone interact. energy: -0.121 local terms energy: -311.772536 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: -210.600 (S_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: 36 Temperature: 1.200000 Total energy: -1206.687709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.687709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.887709 (E_RNA) where: Base-Base interactions energy: -700.753 where: short stacking energy: -277.123 Base-Backbone interact. energy: 0.100 local terms energy: -288.234975 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: -217.800 (S_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: 36 Temperature: 1.250000 Total energy: -1114.425590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.425590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.025590 (E_RNA) where: Base-Base interactions energy: -620.259 where: short stacking energy: -265.504 Base-Backbone interact. energy: -0.483 local terms energy: -290.283711 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -77.166 Dist. restrs. and SS energy: -203.400 (S_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: 36 Temperature: 1.300000 Total energy: -1127.895325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.895325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.495325 (E_RNA) where: Base-Base interactions energy: -627.813 where: short stacking energy: -260.252 Base-Backbone interact. energy: 0.153 local terms energy: -278.835194 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -221.400 (S_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: -963.099058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.099058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.899058 (E_RNA) where: Base-Base interactions energy: -544.918 where: short stacking energy: -239.720 Base-Backbone interact. energy: 0.626 local terms energy: -249.607353 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: -169.200 (S_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: 37 Temperature: 0.900000 Total energy: -1390.860842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.860842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.060842 (E_RNA) where: Base-Base interactions energy: -818.773 where: short stacking energy: -352.835 Base-Backbone interact. energy: -0.646 local terms energy: -353.641769 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -79.952 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: -217.800 (S_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: 37 Temperature: 0.950000 Total energy: -1396.694373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.694373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.494373 (E_RNA) where: Base-Base interactions energy: -820.459 where: short stacking energy: -353.363 Base-Backbone interact. energy: -0.903 local terms energy: -352.133199 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -71.802 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: -223.200 (S_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: 37 Temperature: 1.000000 Total energy: -1356.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.583100 (E_RNA) where: Base-Base interactions energy: -782.246 where: short stacking energy: -351.617 Base-Backbone interact. energy: -3.054 local terms energy: -357.283791 where: bonds (distance) C4'-P energy: -65.489 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -105.726 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1293.499593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.499593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.499593 (E_RNA) where: Base-Base interactions energy: -732.022 where: short stacking energy: -324.479 Base-Backbone interact. energy: -0.346 local terms energy: -345.131881 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -76.865 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -101.424 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1291.116790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.116790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.916790 (E_RNA) where: Base-Base interactions energy: -736.302 where: short stacking energy: -314.335 Base-Backbone interact. energy: 1.256 local terms energy: -341.871112 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1245.798879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.798879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.598879 (E_RNA) where: Base-Base interactions energy: -720.200 where: short stacking energy: -295.854 Base-Backbone interact. energy: -0.828 local terms energy: -310.570181 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: -214.200 (S_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: 37 Temperature: 1.200000 Total energy: -1210.593952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.593952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.193952 (E_RNA) where: Base-Base interactions energy: -675.988 where: short stacking energy: -287.586 Base-Backbone interact. energy: -1.966 local terms energy: -311.240499 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -79.859 Dist. restrs. and SS energy: -221.400 (S_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: 37 Temperature: 1.250000 Total energy: -1133.950696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.950696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.950696 (E_RNA) where: Base-Base interactions energy: -649.683 where: short stacking energy: -271.961 Base-Backbone interact. energy: -0.125 local terms energy: -268.142493 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1117.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.919808 (E_RNA) where: Base-Base interactions energy: -626.742 where: short stacking energy: -254.972 Base-Backbone interact. energy: -1.285 local terms energy: -273.893304 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -68.320 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: -216.000 (S_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: -962.965082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.965082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.965082 (E_RNA) where: Base-Base interactions energy: -517.510 where: short stacking energy: -199.745 Base-Backbone interact. energy: 3.770 local terms energy: -278.225559 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1411.825261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.825261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.625261 (E_RNA) where: Base-Base interactions energy: -809.409 where: short stacking energy: -353.210 Base-Backbone interact. energy: -0.495 local terms energy: -378.720775 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -76.935 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -106.076 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1377.211102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.211102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.611102 (E_RNA) where: Base-Base interactions energy: -795.211 where: short stacking energy: -335.633 Base-Backbone interact. energy: -1.234 local terms energy: -361.166011 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -78.459 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -99.125 Dist. restrs. and SS energy: -219.600 (S_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: 38 Temperature: 1.000000 Total energy: -1327.930482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.930482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.730482 (E_RNA) where: Base-Base interactions energy: -764.534 where: short stacking energy: -329.081 Base-Backbone interact. energy: -0.957 local terms energy: -348.239829 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1340.650990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.650990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.450990 (E_RNA) where: Base-Base interactions energy: -786.148 where: short stacking energy: -338.504 Base-Backbone interact. energy: 2.967 local terms energy: -343.270178 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -102.550 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1259.366872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.366872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.566872 (E_RNA) where: Base-Base interactions energy: -716.243 where: short stacking energy: -290.582 Base-Backbone interact. energy: -1.915 local terms energy: -323.409484 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -85.993 Dist. restrs. and SS energy: -217.800 (S_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: 38 Temperature: 1.150000 Total energy: -1229.236098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.236098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.036098 (E_RNA) where: Base-Base interactions energy: -719.445 where: short stacking energy: -284.379 Base-Backbone interact. energy: 0.416 local terms energy: -296.006961 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: -214.200 (S_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: 38 Temperature: 1.200000 Total energy: -1208.311602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.311602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.111602 (E_RNA) where: Base-Base interactions energy: -691.264 where: short stacking energy: -290.998 Base-Backbone interact. energy: -0.378 local terms energy: -293.469031 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -75.503 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1182.791893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.791893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.991893 (E_RNA) where: Base-Base interactions energy: -663.929 where: short stacking energy: -276.643 Base-Backbone interact. energy: -1.142 local terms energy: -299.920677 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -81.989 Dist. restrs. and SS energy: -217.800 (S_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: 38 Temperature: 1.300000 Total energy: -1096.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.181375 (E_RNA) where: Base-Base interactions energy: -622.483 where: short stacking energy: -247.251 Base-Backbone interact. energy: -0.740 local terms energy: -264.957680 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: -208.800 (S_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: 38 Temperature: 1.350000 Total energy: -1003.917166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.917166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.517166 (E_RNA) where: Base-Base interactions energy: -570.492 where: short stacking energy: -240.038 Base-Backbone interact. energy: -0.459 local terms energy: -265.566333 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -65.454 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1424.313483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.313483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.913483 (E_RNA) where: Base-Base interactions energy: -832.067 where: short stacking energy: -357.374 Base-Backbone interact. energy: -1.041 local terms energy: -369.805104 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -102.867 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1350.074345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.274345 (E_RNA) where: Base-Base interactions energy: -797.322 where: short stacking energy: -333.708 Base-Backbone interact. energy: -1.552 local terms energy: -342.399995 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -96.161 Dist. restrs. and SS energy: -208.800 (S_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: 39 Temperature: 1.000000 Total energy: -1360.821030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.821030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.621030 (E_RNA) where: Base-Base interactions energy: -797.402 where: short stacking energy: -345.199 Base-Backbone interact. energy: -0.554 local terms energy: -339.665449 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -72.214 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -95.031 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1330.297369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.297369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.097369 (E_RNA) where: Base-Base interactions energy: -774.188 where: short stacking energy: -335.867 Base-Backbone interact. energy: -0.419 local terms energy: -341.490735 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -99.034 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1253.168705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.168705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.968705 (E_RNA) where: Base-Base interactions energy: -729.963 where: short stacking energy: -299.465 Base-Backbone interact. energy: -0.666 local terms energy: -308.340098 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1223.807327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.807327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.807327 (E_RNA) where: Base-Base interactions energy: -700.320 where: short stacking energy: -288.580 Base-Backbone interact. energy: -0.678 local terms energy: -306.809753 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -82.199 Dist. restrs. and SS energy: -216.000 (S_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: 39 Temperature: 1.200000 Total energy: -1208.713005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.713005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.113005 (E_RNA) where: Base-Base interactions energy: -677.830 where: short stacking energy: -278.755 Base-Backbone interact. energy: 0.287 local terms energy: -311.569827 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -71.885 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -78.866 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1183.024442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.024442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.424442 (E_RNA) where: Base-Base interactions energy: -679.486 where: short stacking energy: -280.161 Base-Backbone interact. energy: -1.540 local terms energy: -282.398837 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -75.192 Dist. restrs. and SS energy: -219.600 (S_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: 39 Temperature: 1.300000 Total energy: -1060.764727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.764727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.164727 (E_RNA) where: Base-Base interactions energy: -590.690 where: short stacking energy: -250.530 Base-Backbone interact. energy: 1.795 local terms energy: -270.269776 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: -201.600 (S_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: 39 Temperature: 1.350000 Total energy: -1009.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.316358 (E_RNA) where: Base-Base interactions energy: -599.316 where: short stacking energy: -267.583 Base-Backbone interact. energy: 5.289 local terms energy: -244.290051 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1405.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.833955 (E_RNA) where: Base-Base interactions energy: -822.815 where: short stacking energy: -357.366 Base-Backbone interact. energy: -1.068 local terms energy: -359.950659 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -106.334 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1366.748864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.748864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.748864 (E_RNA) where: Base-Base interactions energy: -795.111 where: short stacking energy: -353.031 Base-Backbone interact. energy: -0.387 local terms energy: -355.250826 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -76.406 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -96.369 Dist. restrs. and SS energy: -216.000 (S_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: 40 Temperature: 1.000000 Total energy: -1345.208044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.208044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.008044 (E_RNA) where: Base-Base interactions energy: -780.971 where: short stacking energy: -351.392 Base-Backbone interact. energy: -1.086 local terms energy: -348.950814 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -102.742 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1323.052970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.052970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.852970 (E_RNA) where: Base-Base interactions energy: -754.179 where: short stacking energy: -324.320 Base-Backbone interact. energy: -2.249 local terms energy: -343.424660 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -72.798 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -94.804 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1256.505770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.505770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.105770 (E_RNA) where: Base-Base interactions energy: -727.839 where: short stacking energy: -301.472 Base-Backbone interact. energy: -0.132 local terms energy: -316.135151 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: -212.400 (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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1238.752161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.752161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.552161 (E_RNA) where: Base-Base interactions energy: -718.993 where: short stacking energy: -283.443 Base-Backbone interact. energy: -0.854 local terms energy: -295.705002 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: -223.200 (S_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: 40 Temperature: 1.200000 Total energy: -1203.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.201082 (E_RNA) where: Base-Base interactions energy: -683.844 where: short stacking energy: -300.553 Base-Backbone interact. energy: -0.368 local terms energy: -306.989847 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: -212.400 (S_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: 40 Temperature: 1.250000 Total energy: -1178.543312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.543312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.743312 (E_RNA) where: Base-Base interactions energy: -688.431 where: short stacking energy: -279.339 Base-Backbone interact. energy: 4.828 local terms energy: -277.140853 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -78.800 Dist. restrs. and SS energy: -217.800 (S_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: 40 Temperature: 1.300000 Total energy: -1012.788008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.788008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.788008 (E_RNA) where: Base-Base interactions energy: -581.701 where: short stacking energy: -249.109 Base-Backbone interact. energy: 0.322 local terms energy: -260.409545 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: -171.000 (S_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: 40 Temperature: 1.350000 Total energy: -1023.706195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.706195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.306195 (E_RNA) where: Base-Base interactions energy: -595.341 where: short stacking energy: -264.728 Base-Backbone interact. energy: -1.681 local terms energy: -232.283442 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: -194.400 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1431.796330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.796330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.396330 (E_RNA) where: Base-Base interactions energy: -828.252 where: short stacking energy: -372.811 Base-Backbone interact. energy: -0.727 local terms energy: -381.416827 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -77.624 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -111.229 Dist. restrs. and SS energy: -221.400 (S_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: 41 Temperature: 0.950000 Total energy: -1359.602021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.602021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.602021 (E_RNA) where: Base-Base interactions energy: -805.173 where: short stacking energy: -329.439 Base-Backbone interact. energy: -1.608 local terms energy: -336.820877 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -94.277 Dist. restrs. and SS energy: -216.000 (S_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: 41 Temperature: 1.000000 Total energy: -1317.208060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.208060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.808060 (E_RNA) where: Base-Base interactions energy: -757.828 where: short stacking energy: -339.280 Base-Backbone interact. energy: -1.142 local terms energy: -345.838225 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -65.434 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -96.418 Dist. restrs. and SS energy: -212.400 (S_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: 41 Temperature: 1.050000 Total energy: -1341.247360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.247360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.847360 (E_RNA) where: Base-Base interactions energy: -774.831 where: short stacking energy: -327.427 Base-Backbone interact. energy: -3.964 local terms energy: -341.053093 where: bonds (distance) C4'-P energy: -66.304 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: -221.400 (S_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: 41 Temperature: 1.100000 Total energy: -1268.631757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.631757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.231757 (E_RNA) where: Base-Base interactions energy: -733.707 where: short stacking energy: -315.648 Base-Backbone interact. energy: 0.442 local terms energy: -322.966584 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -83.753 Dist. restrs. and SS energy: -212.400 (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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1237.592695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.592695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.392695 (E_RNA) where: Base-Base interactions energy: -712.594 where: short stacking energy: -296.155 Base-Backbone interact. energy: 1.809 local terms energy: -303.607656 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -68.621 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: -223.200 (S_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: 41 Temperature: 1.200000 Total energy: -1237.830865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.830865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.830865 (E_RNA) where: Base-Base interactions energy: -712.665 where: short stacking energy: -310.014 Base-Backbone interact. energy: -1.601 local terms energy: -307.565023 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: -216.000 (S_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: 41 Temperature: 1.250000 Total energy: -1199.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.676209 (E_RNA) where: Base-Base interactions energy: -697.986 where: short stacking energy: -297.735 Base-Backbone interact. energy: -1.465 local terms energy: -282.226161 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -82.576 Dist. restrs. and SS energy: -217.800 (S_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: 41 Temperature: 1.300000 Total energy: -1016.512521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.512521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.712521 (E_RNA) where: Base-Base interactions energy: -592.668 where: short stacking energy: -249.752 Base-Backbone interact. energy: -1.320 local terms energy: -249.724405 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: -172.800 (S_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: 41 Temperature: 1.350000 Total energy: -1039.567866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.567866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.567866 (E_RNA) where: Base-Base interactions energy: -590.199 where: short stacking energy: -247.624 Base-Backbone interact. energy: -0.284 local terms energy: -251.084223 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: -198.000 (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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1425.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.874618 (E_RNA) where: Base-Base interactions energy: -833.757 where: short stacking energy: -374.241 Base-Backbone interact. energy: -3.104 local terms energy: -365.013496 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -107.738 Dist. restrs. and SS energy: -223.200 (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: 42 Temperature: 0.950000 Total energy: -1358.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.178480 (E_RNA) where: Base-Base interactions energy: -787.956 where: short stacking energy: -331.753 Base-Backbone interact. energy: -2.028 local terms energy: -358.193762 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -72.607 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: -210.600 (S_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: 42 Temperature: 1.000000 Total energy: -1374.966732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.966732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.366732 (E_RNA) where: Base-Base interactions energy: -804.960 where: short stacking energy: -347.349 Base-Backbone interact. energy: -0.291 local terms energy: -350.115762 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -104.216 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1308.627861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.627861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.227861 (E_RNA) where: Base-Base interactions energy: -765.071 where: short stacking energy: -323.193 Base-Backbone interact. energy: 1.569 local terms energy: -332.725966 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -93.136 Dist. restrs. and SS energy: -212.400 (S_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: 42 Temperature: 1.100000 Total energy: -1253.675954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.675954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.475954 (E_RNA) where: Base-Base interactions energy: -734.515 where: short stacking energy: -285.521 Base-Backbone interact. energy: -1.612 local terms energy: -303.348871 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -53.119 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1246.242936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.442936 (E_RNA) where: Base-Base interactions energy: -724.915 where: short stacking energy: -309.363 Base-Backbone interact. energy: -2.770 local terms energy: -300.758088 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: -217.800 (S_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: 42 Temperature: 1.200000 Total energy: -1203.622007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.622007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.422007 (E_RNA) where: Base-Base interactions energy: -700.494 where: short stacking energy: -284.528 Base-Backbone interact. energy: 0.665 local terms energy: -289.593137 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1161.472719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.472719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.472719 (E_RNA) where: Base-Base interactions energy: -649.974 where: short stacking energy: -281.361 Base-Backbone interact. energy: -0.757 local terms energy: -303.741539 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: -207.000 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1104.390280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.390280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.790280 (E_RNA) where: Base-Base interactions energy: -639.308 where: short stacking energy: -258.988 Base-Backbone interact. energy: 1.322 local terms energy: -246.804670 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -219.600 (S_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: 42 Temperature: 1.350000 Total energy: -955.281214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.281214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.681214 (E_RNA) where: Base-Base interactions energy: -546.474 where: short stacking energy: -244.881 Base-Backbone interact. energy: -0.614 local terms energy: -242.592885 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1425.359292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.359292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.759292 (E_RNA) where: Base-Base interactions energy: -832.378 where: short stacking energy: -364.954 Base-Backbone interact. energy: -1.012 local terms energy: -372.369847 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -85.497 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -109.320 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1376.360555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.360555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.560555 (E_RNA) where: Base-Base interactions energy: -793.066 where: short stacking energy: -337.937 Base-Backbone interact. energy: 0.200 local terms energy: -365.694772 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -102.437 Dist. restrs. and SS energy: -217.800 (S_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: -1359.354051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.354051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.154051 (E_RNA) where: Base-Base interactions energy: -791.071 where: short stacking energy: -334.816 Base-Backbone interact. energy: -0.038 local terms energy: -354.044666 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -81.998 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -100.681 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1318.163017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.163017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.963017 (E_RNA) where: Base-Base interactions energy: -763.680 where: short stacking energy: -326.669 Base-Backbone interact. energy: -2.054 local terms energy: -338.228783 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -95.729 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1272.225516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.225516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.625516 (E_RNA) where: Base-Base interactions energy: -747.424 where: short stacking energy: -320.221 Base-Backbone interact. energy: 0.637 local terms energy: -314.838255 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -91.792 Dist. restrs. and SS energy: -210.600 (S_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: 43 Temperature: 1.150000 Total energy: -1230.293833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.293833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.893833 (E_RNA) where: Base-Base interactions energy: -696.791 where: short stacking energy: -292.559 Base-Backbone interact. energy: -1.137 local terms energy: -310.966297 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: -221.400 (S_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: 43 Temperature: 1.200000 Total energy: -1213.377064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.377064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.377064 (E_RNA) where: Base-Base interactions energy: -694.645 where: short stacking energy: -288.129 Base-Backbone interact. energy: 1.642 local terms energy: -304.373770 where: bonds (distance) C4'-P energy: -66.261 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: -216.000 (S_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: 43 Temperature: 1.250000 Total energy: -1136.350231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.350231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.950231 (E_RNA) where: Base-Base interactions energy: -634.333 where: short stacking energy: -257.688 Base-Backbone interact. energy: -1.531 local terms energy: -288.086174 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: -212.400 (S_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: 43 Temperature: 1.300000 Total energy: -1104.937802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.937802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.137802 (E_RNA) where: Base-Base interactions energy: -635.442 where: short stacking energy: -266.905 Base-Backbone interact. energy: 0.614 local terms energy: -261.310011 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: -208.800 (S_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: 43 Temperature: 1.350000 Total energy: -942.299762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.299762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.099762 (E_RNA) where: Base-Base interactions energy: -541.494 where: short stacking energy: -233.644 Base-Backbone interact. energy: 0.862 local terms energy: -241.467108 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: -160.200 (S_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: 44 Temperature: 0.900000 Total energy: -1425.348603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.348603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.748603 (E_RNA) where: Base-Base interactions energy: -824.770 where: short stacking energy: -364.950 Base-Backbone interact. energy: -3.551 local terms energy: -377.428064 where: bonds (distance) C4'-P energy: -64.623 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -109.383 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1363.469529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.469529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.669529 (E_RNA) where: Base-Base interactions energy: -788.377 where: short stacking energy: -342.410 Base-Backbone interact. energy: -1.183 local terms energy: -356.109249 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -98.053 Dist. restrs. and SS energy: -217.800 (S_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: 44 Temperature: 1.000000 Total energy: -1361.689589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.689589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.289589 (E_RNA) where: Base-Base interactions energy: -791.381 where: short stacking energy: -336.973 Base-Backbone interact. energy: -0.290 local terms energy: -348.617952 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -99.318 Dist. restrs. and SS energy: -221.400 (S_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: 44 Temperature: 1.050000 Total energy: -1342.460660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.460660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.260660 (E_RNA) where: Base-Base interactions energy: -780.757 where: short stacking energy: -346.310 Base-Backbone interact. energy: -2.730 local terms energy: -344.774120 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -101.148 Dist. restrs. and SS energy: -214.200 (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: 44 Temperature: 1.100000 Total energy: -1269.726022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.726022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.126022 (E_RNA) where: Base-Base interactions energy: -713.561 where: short stacking energy: -300.665 Base-Backbone interact. energy: -0.269 local terms energy: -336.295429 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: -219.600 (S_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: 44 Temperature: 1.150000 Total energy: -1258.653080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.653080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.053080 (E_RNA) where: Base-Base interactions energy: -723.162 where: short stacking energy: -306.601 Base-Backbone interact. energy: -2.337 local terms energy: -322.554707 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -87.782 Dist. restrs. and SS energy: -210.600 (S_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: 44 Temperature: 1.200000 Total energy: -1219.775985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.775985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.175985 (E_RNA) where: Base-Base interactions energy: -707.224 where: short stacking energy: -291.359 Base-Backbone interact. energy: -0.687 local terms energy: -292.265204 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1154.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.720709 (E_RNA) where: Base-Base interactions energy: -634.883 where: short stacking energy: -264.427 Base-Backbone interact. energy: -1.298 local terms energy: -304.539974 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -80.601 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1120.788916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.788916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.588916 (E_RNA) where: Base-Base interactions energy: -632.225 where: short stacking energy: -265.499 Base-Backbone interact. energy: -1.861 local terms energy: -272.503446 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: -214.200 (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: 44 Temperature: 1.350000 Total energy: -978.355708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.355708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.155708 (E_RNA) where: Base-Base interactions energy: -533.725 where: short stacking energy: -224.045 Base-Backbone interact. energy: -0.440 local terms energy: -274.990428 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -169.200 (S_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: 45 Temperature: 0.900000 Total energy: -1424.558737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.558737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.558737 (E_RNA) where: Base-Base interactions energy: -843.339 where: short stacking energy: -380.787 Base-Backbone interact. energy: -1.857 local terms energy: -363.362174 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -109.015 Dist. restrs. and SS energy: -216.000 (S_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: 45 Temperature: 0.950000 Total energy: -1381.364766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.964766 (E_RNA) where: Base-Base interactions energy: -799.834 where: short stacking energy: -328.879 Base-Backbone interact. energy: -0.684 local terms energy: -359.447209 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -72.145 flat angles P-C4'-P energy: -53.965 tors. eta vs tors. theta energy: -94.602 Dist. restrs. and SS energy: -221.400 (S_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: 45 Temperature: 1.000000 Total energy: -1305.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.268756 (E_RNA) where: Base-Base interactions energy: -766.270 where: short stacking energy: -325.259 Base-Backbone interact. energy: -0.889 local terms energy: -331.109729 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: -207.000 (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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1308.100986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.100986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.700986 (E_RNA) where: Base-Base interactions energy: -756.863 where: short stacking energy: -332.831 Base-Backbone interact. energy: -1.132 local terms energy: -328.705756 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -94.843 Dist. restrs. and SS energy: -221.400 (S_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: 45 Temperature: 1.100000 Total energy: -1286.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.204064 (E_RNA) where: Base-Base interactions energy: -756.852 where: short stacking energy: -308.554 Base-Backbone interact. energy: 1.718 local terms energy: -312.069385 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: -219.600 (S_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: 45 Temperature: 1.150000 Total energy: -1251.241967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.241967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.241967 (E_RNA) where: Base-Base interactions energy: -721.888 where: short stacking energy: -298.488 Base-Backbone interact. energy: -1.623 local terms energy: -311.730109 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: -216.000 (S_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: 45 Temperature: 1.200000 Total energy: -1233.405929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.405929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.805929 (E_RNA) where: Base-Base interactions energy: -710.856 where: short stacking energy: -298.760 Base-Backbone interact. energy: 2.561 local terms energy: -305.510324 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -80.796 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1184.340769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.340769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.740769 (E_RNA) where: Base-Base interactions energy: -680.927 where: short stacking energy: -285.779 Base-Backbone interact. energy: -0.797 local terms energy: -292.016534 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -81.829 Dist. restrs. and SS energy: -210.600 (S_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: 45 Temperature: 1.300000 Total energy: -1138.080530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.080530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.880530 (E_RNA) where: Base-Base interactions energy: -647.601 where: short stacking energy: -272.535 Base-Backbone interact. energy: -0.165 local terms energy: -276.114730 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: -214.200 (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: 45 Temperature: 1.350000 Total energy: -982.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.288383 (E_RNA) where: Base-Base interactions energy: -563.906 where: short stacking energy: -254.354 Base-Backbone interact. energy: -0.362 local terms energy: -254.020203 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1432.544290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.544290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.344290 (E_RNA) where: Base-Base interactions energy: -828.569 where: short stacking energy: -378.753 Base-Backbone interact. energy: -0.900 local terms energy: -379.875517 where: bonds (distance) C4'-P energy: -67.161 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -80.663 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -108.299 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1380.440153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.440153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.240153 (E_RNA) where: Base-Base interactions energy: -798.046 where: short stacking energy: -344.159 Base-Backbone interact. energy: -0.309 local terms energy: -358.884830 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -100.933 Dist. restrs. and SS energy: -223.200 (S_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: 46 Temperature: 1.000000 Total energy: -1345.836458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.836458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.436458 (E_RNA) where: Base-Base interactions energy: -789.250 where: short stacking energy: -333.592 Base-Backbone interact. energy: -1.089 local terms energy: -334.097367 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: -221.400 (S_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: 46 Temperature: 1.050000 Total energy: -1307.668966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.268966 (E_RNA) where: Base-Base interactions energy: -762.138 where: short stacking energy: -321.687 Base-Backbone interact. energy: -2.306 local terms energy: -321.824449 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -89.620 Dist. restrs. and SS energy: -221.400 (S_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: 46 Temperature: 1.100000 Total energy: -1274.404786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.404786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.004786 (E_RNA) where: Base-Base interactions energy: -743.885 where: short stacking energy: -300.389 Base-Backbone interact. energy: 0.266 local terms energy: -309.385557 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1239.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.063196 (E_RNA) where: Base-Base interactions energy: -727.202 where: short stacking energy: -294.461 Base-Backbone interact. energy: 0.316 local terms energy: -302.176888 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -49.558 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: -210.600 (S_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: 46 Temperature: 1.200000 Total energy: -1227.423005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.423005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.823005 (E_RNA) where: Base-Base interactions energy: -731.655 where: short stacking energy: -311.894 Base-Backbone interact. energy: 0.909 local terms energy: -277.076453 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -86.208 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1161.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.554666 (E_RNA) where: Base-Base interactions energy: -653.937 where: short stacking energy: -276.889 Base-Backbone interact. energy: 1.212 local terms energy: -288.830188 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: -219.600 (S_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: 46 Temperature: 1.300000 Total energy: -1103.874139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.874139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.474139 (E_RNA) where: Base-Base interactions energy: -609.902 where: short stacking energy: -260.162 Base-Backbone interact. energy: -0.790 local terms energy: -289.782372 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -72.310 Dist. restrs. and SS energy: -203.400 (S_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: 46 Temperature: 1.350000 Total energy: -985.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.148080 (E_RNA) where: Base-Base interactions energy: -562.250 where: short stacking energy: -224.756 Base-Backbone interact. energy: -0.501 local terms energy: -251.397122 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1428.413358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.413358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.013358 (E_RNA) where: Base-Base interactions energy: -847.560 where: short stacking energy: -369.373 Base-Backbone interact. energy: -1.182 local terms energy: -358.271010 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -109.463 Dist. restrs. and SS energy: -221.400 (S_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: 47 Temperature: 0.950000 Total energy: -1401.591264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.591264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.991264 (E_RNA) where: Base-Base interactions energy: -814.629 where: short stacking energy: -368.106 Base-Backbone interact. energy: 0.594 local terms energy: -367.955943 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -74.071 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -108.399 Dist. restrs. and SS energy: -219.600 (S_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: 47 Temperature: 1.000000 Total energy: -1343.665667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.665667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.465667 (E_RNA) where: Base-Base interactions energy: -774.197 where: short stacking energy: -321.247 Base-Backbone interact. energy: 0.345 local terms energy: -346.613659 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1326.209844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.209844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.809844 (E_RNA) where: Base-Base interactions energy: -766.087 where: short stacking energy: -339.875 Base-Backbone interact. energy: -0.661 local terms energy: -338.061977 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -92.782 Dist. restrs. and SS energy: -221.400 (S_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: 47 Temperature: 1.100000 Total energy: -1307.291942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.291942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.891942 (E_RNA) where: Base-Base interactions energy: -751.344 where: short stacking energy: -303.384 Base-Backbone interact. energy: -1.385 local terms energy: -333.162531 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1254.788376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.788376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.788376 (E_RNA) where: Base-Base interactions energy: -719.338 where: short stacking energy: -288.011 Base-Backbone interact. energy: 0.391 local terms energy: -319.841595 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -85.689 Dist. restrs. and SS energy: -216.000 (S_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: 47 Temperature: 1.200000 Total energy: -1226.038497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.038497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.238497 (E_RNA) where: Base-Base interactions energy: -700.247 where: short stacking energy: -299.421 Base-Backbone interact. energy: -2.142 local terms energy: -305.848751 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: -217.800 (S_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: 47 Temperature: 1.250000 Total energy: -1188.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.569500 (E_RNA) where: Base-Base interactions energy: -663.515 where: short stacking energy: -279.477 Base-Backbone interact. energy: 0.776 local terms energy: -305.830841 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: -219.600 (S_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: 47 Temperature: 1.300000 Total energy: -1116.975916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.975916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.775916 (E_RNA) where: Base-Base interactions energy: -646.332 where: short stacking energy: -265.484 Base-Backbone interact. energy: 1.980 local terms energy: -258.424297 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: -214.200 (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: 47 Temperature: 1.350000 Total energy: -967.784129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.784129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.784129 (E_RNA) where: Base-Base interactions energy: -544.566 where: short stacking energy: -239.819 Base-Backbone interact. energy: -0.056 local terms energy: -252.162642 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1432.206714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.206714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.006714 (E_RNA) where: Base-Base interactions energy: -843.749 where: short stacking energy: -365.447 Base-Backbone interact. energy: -1.133 local terms energy: -364.124413 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -108.867 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1380.547717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.547717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.347717 (E_RNA) where: Base-Base interactions energy: -803.620 where: short stacking energy: -351.093 Base-Backbone interact. energy: -1.199 local terms energy: -352.528592 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -98.528 Dist. restrs. and SS energy: -223.200 (S_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: 48 Temperature: 1.000000 Total energy: -1341.431011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.431011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.831011 (E_RNA) where: Base-Base interactions energy: -774.370 where: short stacking energy: -340.753 Base-Backbone interact. energy: -2.940 local terms energy: -344.520704 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -97.181 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1330.183302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.183302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.183302 (E_RNA) where: Base-Base interactions energy: -787.590 where: short stacking energy: -323.871 Base-Backbone interact. energy: -2.607 local terms energy: -323.986166 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -97.369 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1256.434614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.434614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.634614 (E_RNA) where: Base-Base interactions energy: -718.346 where: short stacking energy: -298.513 Base-Backbone interact. energy: -0.700 local terms energy: -328.588426 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: -208.800 (S_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: 48 Temperature: 1.150000 Total energy: -1224.104971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.104971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.304971 (E_RNA) where: Base-Base interactions energy: -710.770 where: short stacking energy: -290.935 Base-Backbone interact. energy: -0.898 local terms energy: -294.636855 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: -217.800 (S_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: 48 Temperature: 1.200000 Total energy: -1198.140287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.140287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.940287 (E_RNA) where: Base-Base interactions energy: -689.847 where: short stacking energy: -292.653 Base-Backbone interact. energy: -0.135 local terms energy: -293.958020 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -74.893 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: -214.200 (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: 48 Temperature: 1.250000 Total energy: -1183.607518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.607518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.807518 (E_RNA) where: Base-Base interactions energy: -676.263 where: short stacking energy: -282.317 Base-Backbone interact. energy: 0.780 local terms energy: -290.324593 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: -217.800 (S_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: 48 Temperature: 1.300000 Total energy: -1124.978902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.978902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.178902 (E_RNA) where: Base-Base interactions energy: -643.009 where: short stacking energy: -270.360 Base-Backbone interact. energy: -1.318 local terms energy: -271.852740 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: -208.800 (S_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: -989.284803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.284803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.284803 (E_RNA) where: Base-Base interactions energy: -542.790 where: short stacking energy: -225.630 Base-Backbone interact. energy: 5.229 local terms energy: -280.724165 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -52.097 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1432.059781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.859781 (E_RNA) where: Base-Base interactions energy: -839.957 where: short stacking energy: -374.213 Base-Backbone interact. energy: -0.711 local terms energy: -368.191795 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -78.263 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -101.528 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1381.441609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.441609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.241609 (E_RNA) where: Base-Base interactions energy: -793.815 where: short stacking energy: -341.097 Base-Backbone interact. energy: -2.132 local terms energy: -362.294299 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -82.160 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -106.140 Dist. restrs. and SS energy: -223.200 (S_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: 49 Temperature: 1.000000 Total energy: -1333.338909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.338909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.138909 (E_RNA) where: Base-Base interactions energy: -776.766 where: short stacking energy: -326.382 Base-Backbone interact. energy: -1.684 local terms energy: -331.689212 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -91.515 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1332.839980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.839980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.639980 (E_RNA) where: Base-Base interactions energy: -775.109 where: short stacking energy: -339.269 Base-Backbone interact. energy: 0.088 local terms energy: -334.618493 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -100.700 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1252.754824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.754824 (E_RNA) where: Base-Base interactions energy: -702.977 where: short stacking energy: -289.150 Base-Backbone interact. energy: 0.464 local terms energy: -334.241861 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: -216.000 (S_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: 49 Temperature: 1.150000 Total energy: -1230.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.326272 (E_RNA) where: Base-Base interactions energy: -712.998 where: short stacking energy: -283.636 Base-Backbone interact. energy: 3.974 local terms energy: -298.302373 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: -223.200 (S_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: 49 Temperature: 1.200000 Total energy: -1243.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.985086 (E_RNA) where: Base-Base interactions energy: -725.087 where: short stacking energy: -309.859 Base-Backbone interact. energy: -0.329 local terms energy: -302.568364 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -91.252 Dist. restrs. and SS energy: -216.000 (S_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: 49 Temperature: 1.250000 Total energy: -1202.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.656663 (E_RNA) where: Base-Base interactions energy: -683.112 where: short stacking energy: -288.835 Base-Backbone interact. energy: -1.972 local terms energy: -297.572906 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -88.796 Dist. restrs. and SS energy: -219.600 (S_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: 49 Temperature: 1.300000 Total energy: -1088.307794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.307794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.107794 (E_RNA) where: Base-Base interactions energy: -621.031 where: short stacking energy: -259.507 Base-Backbone interact. energy: -1.729 local terms energy: -260.347678 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: -205.200 (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: 49 Temperature: 1.350000 Total energy: -962.827149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.827149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.427149 (E_RNA) where: Base-Base interactions energy: -561.412 where: short stacking energy: -235.762 Base-Backbone interact. energy: -0.780 local terms energy: -233.235420 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1434.780297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.380297 (E_RNA) where: Base-Base interactions energy: -837.440 where: short stacking energy: -369.518 Base-Backbone interact. energy: -3.681 local terms energy: -372.259376 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -72.040 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: -221.400 (S_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: 50 Temperature: 0.950000 Total energy: -1378.331495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.331495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.931495 (E_RNA) where: Base-Base interactions energy: -787.604 where: short stacking energy: -335.256 Base-Backbone interact. energy: -1.386 local terms energy: -367.940757 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -72.080 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -98.242 Dist. restrs. and SS energy: -221.400 (S_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: 50 Temperature: 1.000000 Total energy: -1341.365387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.365387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.765387 (E_RNA) where: Base-Base interactions energy: -773.345 where: short stacking energy: -332.336 Base-Backbone interact. energy: -1.224 local terms energy: -347.196297 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1312.091497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.091497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.491497 (E_RNA) where: Base-Base interactions energy: -754.524 where: short stacking energy: -324.966 Base-Backbone interact. energy: -0.264 local terms energy: -337.702785 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -100.853 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1243.865847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.865847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.265847 (E_RNA) where: Base-Base interactions energy: -716.630 where: short stacking energy: -294.834 Base-Backbone interact. energy: -0.744 local terms energy: -306.892584 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: -219.600 (S_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: 50 Temperature: 1.150000 Total energy: -1231.231766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.231766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.031766 (E_RNA) where: Base-Base interactions energy: -706.503 where: short stacking energy: -294.467 Base-Backbone interact. energy: -1.774 local terms energy: -308.754176 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: -214.200 (S_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: 50 Temperature: 1.200000 Total energy: -1235.687795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.687795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.287795 (E_RNA) where: Base-Base interactions energy: -715.853 where: short stacking energy: -306.682 Base-Backbone interact. energy: 0.097 local terms energy: -298.532546 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -93.347 Dist. restrs. and SS energy: -221.400 (S_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: 50 Temperature: 1.250000 Total energy: -1182.996885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.996885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.196885 (E_RNA) where: Base-Base interactions energy: -652.482 where: short stacking energy: -266.118 Base-Backbone interact. energy: -1.666 local terms energy: -311.048946 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -76.076 Dist. restrs. and SS energy: -217.800 (S_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: 50 Temperature: 1.300000 Total energy: -1100.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.297701 (E_RNA) where: Base-Base interactions energy: -600.164 where: short stacking energy: -261.744 Base-Backbone interact. energy: -0.039 local terms energy: -299.093926 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: -201.600 (S_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: 50 Temperature: 1.350000 Total energy: -963.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.953586 (E_RNA) where: Base-Base interactions energy: -542.893 where: short stacking energy: -226.654 Base-Backbone interact. energy: -1.409 local terms energy: -249.651109 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: -169.200 (S_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: 51 Temperature: 0.900000 Total energy: -1431.706828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.706828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.306828 (E_RNA) where: Base-Base interactions energy: -827.701 where: short stacking energy: -368.408 Base-Backbone interact. energy: -2.604 local terms energy: -380.001585 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -71.969 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -106.451 Dist. restrs. and SS energy: -221.400 (S_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: 51 Temperature: 0.950000 Total energy: -1400.055750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.055750 (E_RNA) where: Base-Base interactions energy: -815.501 where: short stacking energy: -351.790 Base-Backbone interact. energy: -2.782 local terms energy: -365.773006 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -71.224 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -106.427 Dist. restrs. and SS energy: -216.000 (S_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: 51 Temperature: 1.000000 Total energy: -1356.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.735224 (E_RNA) where: Base-Base interactions energy: -795.928 where: short stacking energy: -326.201 Base-Backbone interact. energy: -1.238 local terms energy: -337.568781 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -74.654 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -102.013 Dist. restrs. and SS energy: -221.400 (S_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: 51 Temperature: 1.050000 Total energy: -1329.139234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.139234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.939234 (E_RNA) where: Base-Base interactions energy: -751.781 where: short stacking energy: -325.028 Base-Backbone interact. energy: -0.931 local terms energy: -353.226865 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -101.593 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1267.762379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.762379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.562379 (E_RNA) where: Base-Base interactions energy: -719.684 where: short stacking energy: -316.631 Base-Backbone interact. energy: -1.102 local terms energy: -323.775799 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1236.066105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.066105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.466105 (E_RNA) where: Base-Base interactions energy: -708.533 where: short stacking energy: -295.284 Base-Backbone interact. energy: 0.093 local terms energy: -317.026043 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -74.555 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -83.530 Dist. restrs. and SS energy: -210.600 (S_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: 51 Temperature: 1.200000 Total energy: -1237.799664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.799664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.399664 (E_RNA) where: Base-Base interactions energy: -715.857 where: short stacking energy: -287.170 Base-Backbone interact. energy: 0.420 local terms energy: -300.962576 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -85.388 Dist. restrs. and SS energy: -221.400 (S_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: 51 Temperature: 1.250000 Total energy: -1163.987607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.987607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.987607 (E_RNA) where: Base-Base interactions energy: -666.084 where: short stacking energy: -279.906 Base-Backbone interact. energy: 2.590 local terms energy: -284.492937 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1126.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.928445 (E_RNA) where: Base-Base interactions energy: -650.444 where: short stacking energy: -282.320 Base-Backbone interact. energy: 0.565 local terms energy: -271.049643 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -86.108 Dist. restrs. and SS energy: -205.200 (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: 51 Temperature: 1.350000 Total energy: -970.754731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.754731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.354731 (E_RNA) where: Base-Base interactions energy: -515.592 where: short stacking energy: -221.521 Base-Backbone interact. energy: 1.022 local terms energy: -288.785086 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1440.341793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.341793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.141793 (E_RNA) where: Base-Base interactions energy: -839.275 where: short stacking energy: -374.136 Base-Backbone interact. energy: -1.867 local terms energy: -375.999891 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -107.615 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1400.381203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.381203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.981203 (E_RNA) where: Base-Base interactions energy: -807.478 where: short stacking energy: -356.451 Base-Backbone interact. energy: -0.952 local terms energy: -370.551398 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -108.990 Dist. restrs. and SS energy: -221.400 (S_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: 52 Temperature: 1.000000 Total energy: -1333.929597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.929597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.929597 (E_RNA) where: Base-Base interactions energy: -785.780 where: short stacking energy: -330.448 Base-Backbone interact. energy: -1.786 local terms energy: -330.364191 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: -216.000 (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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1326.722536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.922536 (E_RNA) where: Base-Base interactions energy: -783.387 where: short stacking energy: -327.835 Base-Backbone interact. energy: -1.817 local terms energy: -323.719086 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -89.880 Dist. restrs. and SS energy: -217.800 (S_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: 52 Temperature: 1.100000 Total energy: -1241.955319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.955319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.155319 (E_RNA) where: Base-Base interactions energy: -694.161 where: short stacking energy: -297.260 Base-Backbone interact. energy: -1.365 local terms energy: -328.629415 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -85.919 Dist. restrs. and SS energy: -217.800 (S_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: 52 Temperature: 1.150000 Total energy: -1212.640230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.640230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.640230 (E_RNA) where: Base-Base interactions energy: -700.765 where: short stacking energy: -293.697 Base-Backbone interact. energy: 4.770 local terms energy: -300.645113 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: -216.000 (S_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: 52 Temperature: 1.200000 Total energy: -1241.465246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.465246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.465246 (E_RNA) where: Base-Base interactions energy: -706.330 where: short stacking energy: -295.054 Base-Backbone interact. energy: -1.870 local terms energy: -317.265663 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -86.931 Dist. restrs. and SS energy: -216.000 (S_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: 52 Temperature: 1.250000 Total energy: -1248.772159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.772159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.772159 (E_RNA) where: Base-Base interactions energy: -731.294 where: short stacking energy: -299.396 Base-Backbone interact. energy: -3.064 local terms energy: -298.414292 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1144.579947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.579947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.379947 (E_RNA) where: Base-Base interactions energy: -629.987 where: short stacking energy: -270.167 Base-Backbone interact. energy: -1.012 local terms energy: -308.380680 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: -205.200 (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: 52 Temperature: 1.350000 Total energy: -958.316877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.316877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.716877 (E_RNA) where: Base-Base interactions energy: -530.813 where: short stacking energy: -229.352 Base-Backbone interact. energy: 1.042 local terms energy: -262.946465 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1432.360825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.360825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.960825 (E_RNA) where: Base-Base interactions energy: -839.763 where: short stacking energy: -368.635 Base-Backbone interact. energy: -2.765 local terms energy: -368.432118 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -109.294 Dist. restrs. and SS energy: -221.400 (S_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: 53 Temperature: 0.950000 Total energy: -1347.782157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.782157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.182157 (E_RNA) where: Base-Base interactions energy: -785.036 where: short stacking energy: -339.641 Base-Backbone interact. energy: -0.464 local terms energy: -342.681836 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -98.944 Dist. restrs. and SS energy: -219.600 (S_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: 53 Temperature: 1.000000 Total energy: -1365.619640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.819640 (E_RNA) where: Base-Base interactions energy: -784.842 where: short stacking energy: -338.813 Base-Backbone interact. energy: -1.570 local terms energy: -361.407484 where: bonds (distance) C4'-P energy: -67.657 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -99.569 Dist. restrs. and SS energy: -217.800 (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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1322.498856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.498856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.298856 (E_RNA) where: Base-Base interactions energy: -752.720 where: short stacking energy: -315.635 Base-Backbone interact. energy: -0.510 local terms energy: -346.068698 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1327.917054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.917054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.517054 (E_RNA) where: Base-Base interactions energy: -784.355 where: short stacking energy: -331.560 Base-Backbone interact. energy: -2.412 local terms energy: -319.750389 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -92.365 Dist. restrs. and SS energy: -221.400 (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: 53 Temperature: 1.150000 Total energy: -1258.164422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.164422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.564422 (E_RNA) where: Base-Base interactions energy: -719.540 where: short stacking energy: -313.887 Base-Backbone interact. energy: -0.417 local terms energy: -318.607527 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -94.860 Dist. restrs. and SS energy: -219.600 (S_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: 53 Temperature: 1.200000 Total energy: -1211.529275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.529275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.129275 (E_RNA) where: Base-Base interactions energy: -687.885 where: short stacking energy: -274.132 Base-Backbone interact. energy: -0.064 local terms energy: -311.180098 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -81.205 Dist. restrs. and SS energy: -212.400 (S_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: 53 Temperature: 1.250000 Total energy: -1186.682797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.682797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.482797 (E_RNA) where: Base-Base interactions energy: -683.827 where: short stacking energy: -267.031 Base-Backbone interact. energy: 1.062 local terms energy: -289.717273 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1208.653149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.653149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.453149 (E_RNA) where: Base-Base interactions energy: -699.892 where: short stacking energy: -291.844 Base-Backbone interact. energy: -1.695 local terms energy: -292.866092 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: -214.200 (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: 53 Temperature: 1.350000 Total energy: -985.051604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.051604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.651604 (E_RNA) where: Base-Base interactions energy: -568.693 where: short stacking energy: -247.275 Base-Backbone interact. energy: 0.541 local terms energy: -249.499761 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1435.781683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.781683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.381683 (E_RNA) where: Base-Base interactions energy: -838.667 where: short stacking energy: -363.560 Base-Backbone interact. energy: -3.453 local terms energy: -372.261616 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -108.858 Dist. restrs. and SS energy: -221.400 (S_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: 54 Temperature: 0.950000 Total energy: -1350.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.581685 (E_RNA) where: Base-Base interactions energy: -785.403 where: short stacking energy: -329.643 Base-Backbone interact. energy: 0.391 local terms energy: -344.569341 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -93.528 Dist. restrs. and SS energy: -221.400 (S_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: 54 Temperature: 1.000000 Total energy: -1371.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.655199 (E_RNA) where: Base-Base interactions energy: -779.176 where: short stacking energy: -340.124 Base-Backbone interact. energy: -1.877 local terms energy: -367.602900 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -101.408 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1347.000310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.200310 (E_RNA) where: Base-Base interactions energy: -769.969 where: short stacking energy: -339.149 Base-Backbone interact. energy: -0.428 local terms energy: -358.803443 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -73.651 flat angles C4'-P-C4' energy: -72.361 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -98.162 Dist. restrs. and SS energy: -217.800 (S_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: 54 Temperature: 1.100000 Total energy: -1319.867282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.867282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.267282 (E_RNA) where: Base-Base interactions energy: -804.390 where: short stacking energy: -330.526 Base-Backbone interact. energy: -1.486 local terms energy: -294.391413 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -95.399 Dist. restrs. and SS energy: -219.600 (S_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: -1243.508971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.508971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.108971 (E_RNA) where: Base-Base interactions energy: -725.385 where: short stacking energy: -301.652 Base-Backbone interact. energy: 4.888 local terms energy: -301.612126 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -88.334 Dist. restrs. and SS energy: -221.400 (S_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: 54 Temperature: 1.200000 Total energy: -1207.854473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.854473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.254473 (E_RNA) where: Base-Base interactions energy: -687.685 where: short stacking energy: -307.665 Base-Backbone interact. energy: -0.150 local terms energy: -309.419187 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -88.233 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1190.372469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.372469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.372469 (E_RNA) where: Base-Base interactions energy: -693.246 where: short stacking energy: -283.724 Base-Backbone interact. energy: 0.242 local terms energy: -281.368744 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1182.646756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.646756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.446756 (E_RNA) where: Base-Base interactions energy: -689.208 where: short stacking energy: -277.110 Base-Backbone interact. energy: -1.558 local terms energy: -277.680465 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: -214.200 (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: 54 Temperature: 1.350000 Total energy: -978.106173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.106173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.306173 (E_RNA) where: Base-Base interactions energy: -561.778 where: short stacking energy: -242.401 Base-Backbone interact. energy: 0.281 local terms energy: -252.809221 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1442.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.415059 (E_RNA) where: Base-Base interactions energy: -846.553 where: short stacking energy: -372.401 Base-Backbone interact. energy: -1.836 local terms energy: -374.025869 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -108.445 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1367.117512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.117512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.717512 (E_RNA) where: Base-Base interactions energy: -785.734 where: short stacking energy: -337.027 Base-Backbone interact. energy: -2.386 local terms energy: -357.598078 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -94.855 Dist. restrs. and SS energy: -221.400 (S_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: 55 Temperature: 1.000000 Total energy: -1351.995809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.995809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.595809 (E_RNA) where: Base-Base interactions energy: -777.231 where: short stacking energy: -343.543 Base-Backbone interact. energy: -0.997 local terms energy: -352.368508 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -108.494 Dist. restrs. and SS energy: -221.400 (S_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: 55 Temperature: 1.050000 Total energy: -1334.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.727593 (E_RNA) where: Base-Base interactions energy: -776.718 where: short stacking energy: -340.417 Base-Backbone interact. energy: 1.279 local terms energy: -341.288492 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -95.280 Dist. restrs. and SS energy: -217.800 (S_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: 55 Temperature: 1.100000 Total energy: -1318.990583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.990583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.590583 (E_RNA) where: Base-Base interactions energy: -775.426 where: short stacking energy: -317.656 Base-Backbone interact. energy: 0.972 local terms energy: -323.137192 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -98.601 Dist. restrs. and SS energy: -221.400 (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: 55 Temperature: 1.150000 Total energy: -1255.430001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.430001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.630001 (E_RNA) where: Base-Base interactions energy: -716.496 where: short stacking energy: -291.815 Base-Backbone interact. energy: -3.059 local terms energy: -318.075212 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -85.985 Dist. restrs. and SS energy: -217.800 (S_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: 55 Temperature: 1.200000 Total energy: -1192.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.294573 (E_RNA) where: Base-Base interactions energy: -702.506 where: short stacking energy: -291.934 Base-Backbone interact. energy: 1.417 local terms energy: -277.205408 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1235.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.653077 (E_RNA) where: Base-Base interactions energy: -716.299 where: short stacking energy: -305.900 Base-Backbone interact. energy: -2.228 local terms energy: -299.126989 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: -217.800 (S_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: 55 Temperature: 1.300000 Total energy: -1166.132050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.132050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.132050 (E_RNA) where: Base-Base interactions energy: -676.508 where: short stacking energy: -276.076 Base-Backbone interact. energy: 2.274 local terms energy: -275.897685 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -74.655 Dist. restrs. and SS energy: -216.000 (S_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: 55 Temperature: 1.350000 Total energy: -999.848478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.848478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.248478 (E_RNA) where: Base-Base interactions energy: -551.081 where: short stacking energy: -229.224 Base-Backbone interact. energy: -0.852 local terms energy: -282.315222 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1430.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.902448 (E_RNA) where: Base-Base interactions energy: -844.255 where: short stacking energy: -369.698 Base-Backbone interact. energy: -1.447 local terms energy: -363.200363 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -72.434 flat angles C4'-P-C4' energy: -78.841 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -97.829 Dist. restrs. and SS energy: -221.400 (S_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: 56 Temperature: 0.950000 Total energy: -1352.383594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.383594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.983594 (E_RNA) where: Base-Base interactions energy: -783.793 where: short stacking energy: -339.429 Base-Backbone interact. energy: -0.314 local terms energy: -346.876265 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -91.206 Dist. restrs. and SS energy: -221.400 (S_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: 56 Temperature: 1.000000 Total energy: -1363.545462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.545462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.345462 (E_RNA) where: Base-Base interactions energy: -788.043 where: short stacking energy: -337.686 Base-Backbone interact. energy: -3.100 local terms energy: -358.202611 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -102.764 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1366.653854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.653854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.853854 (E_RNA) where: Base-Base interactions energy: -774.748 where: short stacking energy: -340.159 Base-Backbone interact. energy: -2.667 local terms energy: -371.438906 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -79.202 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -104.682 Dist. restrs. and SS energy: -217.800 (S_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: 56 Temperature: 1.100000 Total energy: -1299.370522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.370522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.170522 (E_RNA) where: Base-Base interactions energy: -754.859 where: short stacking energy: -323.519 Base-Backbone interact. energy: -2.854 local terms energy: -318.457304 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -77.107 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1304.078285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.078285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.278285 (E_RNA) where: Base-Base interactions energy: -775.160 where: short stacking energy: -315.161 Base-Backbone interact. energy: -1.234 local terms energy: -309.884378 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -70.473 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -83.206 Dist. restrs. and SS energy: -217.800 (S_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: 56 Temperature: 1.200000 Total energy: -1223.627862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.627862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.027862 (E_RNA) where: Base-Base interactions energy: -700.784 where: short stacking energy: -284.558 Base-Backbone interact. energy: -1.008 local terms energy: -302.235902 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1203.566239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.566239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.966239 (E_RNA) where: Base-Base interactions energy: -716.121 where: short stacking energy: -293.962 Base-Backbone interact. energy: 0.638 local terms energy: -277.483391 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: -210.600 (S_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: 56 Temperature: 1.300000 Total energy: -1185.693078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.693078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.893078 (E_RNA) where: Base-Base interactions energy: -676.105 where: short stacking energy: -284.200 Base-Backbone interact. energy: -1.886 local terms energy: -298.901647 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -85.730 Dist. restrs. and SS energy: -208.800 (S_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: 56 Temperature: 1.350000 Total energy: -980.813300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.813300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.413300 (E_RNA) where: Base-Base interactions energy: -548.599 where: short stacking energy: -238.287 Base-Backbone interact. energy: 0.188 local terms energy: -265.002384 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1428.728704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.728704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.528704 (E_RNA) where: Base-Base interactions energy: -840.838 where: short stacking energy: -373.163 Base-Backbone interact. energy: -1.163 local terms energy: -363.527964 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -104.252 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1409.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.270145 (E_RNA) where: Base-Base interactions energy: -827.418 where: short stacking energy: -359.967 Base-Backbone interact. energy: -0.518 local terms energy: -360.334336 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -105.346 Dist. restrs. and SS energy: -221.400 (S_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: 57 Temperature: 1.000000 Total energy: -1343.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.598316 (E_RNA) where: Base-Base interactions energy: -786.270 where: short stacking energy: -334.361 Base-Backbone interact. energy: -1.095 local terms energy: -333.232438 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -97.139 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1321.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.454519 (E_RNA) where: Base-Base interactions energy: -767.756 where: short stacking energy: -317.639 Base-Backbone interact. energy: -0.608 local terms energy: -332.089937 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -67.635 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: -221.400 (S_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: 57 Temperature: 1.100000 Total energy: -1286.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.711131 (E_RNA) where: Base-Base interactions energy: -743.828 where: short stacking energy: -316.911 Base-Backbone interact. energy: 0.393 local terms energy: -323.276141 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -97.780 Dist. restrs. and SS energy: -219.600 (S_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: 57 Temperature: 1.150000 Total energy: -1265.385036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.385036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.785036 (E_RNA) where: Base-Base interactions energy: -738.424 where: short stacking energy: -292.446 Base-Backbone interact. energy: 1.194 local terms energy: -308.554920 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -83.702 Dist. restrs. and SS energy: -219.600 (S_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: 57 Temperature: 1.200000 Total energy: -1235.839795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.839795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.039795 (E_RNA) where: Base-Base interactions energy: -700.051 where: short stacking energy: -289.803 Base-Backbone interact. energy: -0.568 local terms energy: -317.420575 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -217.800 (S_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: 57 Temperature: 1.250000 Total energy: -1218.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.108624 (E_RNA) where: Base-Base interactions energy: -693.174 where: short stacking energy: -292.427 Base-Backbone interact. energy: -0.379 local terms energy: -305.555218 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: -219.600 (S_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: 57 Temperature: 1.300000 Total energy: -1151.634696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.634696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.034696 (E_RNA) where: Base-Base interactions energy: -655.912 where: short stacking energy: -266.462 Base-Backbone interact. energy: -2.345 local terms energy: -282.776824 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: -210.600 (S_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: 57 Temperature: 1.350000 Total energy: -954.654480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.654480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.854480 (E_RNA) where: Base-Base interactions energy: -537.494 where: short stacking energy: -240.307 Base-Backbone interact. energy: -0.272 local terms energy: -253.088020 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1442.106271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.106271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.906271 (E_RNA) where: Base-Base interactions energy: -852.574 where: short stacking energy: -377.771 Base-Backbone interact. energy: 0.343 local terms energy: -366.674966 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -100.859 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1399.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.019396 (E_RNA) where: Base-Base interactions energy: -812.330 where: short stacking energy: -359.560 Base-Backbone interact. energy: -0.485 local terms energy: -365.204168 where: bonds (distance) C4'-P energy: -72.482 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -102.257 Dist. restrs. and SS energy: -221.400 (S_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: 58 Temperature: 1.000000 Total energy: -1365.823482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.823482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.423482 (E_RNA) where: Base-Base interactions energy: -787.967 where: short stacking energy: -331.428 Base-Backbone interact. energy: -1.504 local terms energy: -354.952503 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: -221.400 (S_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: 58 Temperature: 1.050000 Total energy: -1313.541568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.541568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.741568 (E_RNA) where: Base-Base interactions energy: -754.696 where: short stacking energy: -325.109 Base-Backbone interact. energy: -0.691 local terms energy: -340.354753 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -64.590 flat angles C4'-P-C4' energy: -68.294 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: -217.800 (S_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: 58 Temperature: 1.100000 Total energy: -1319.322428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.322428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.722428 (E_RNA) where: Base-Base interactions energy: -768.278 where: short stacking energy: -303.154 Base-Backbone interact. energy: 2.774 local terms energy: -334.219092 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: -219.600 (S_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: 58 Temperature: 1.150000 Total energy: -1257.030603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.030603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.230603 (E_RNA) where: Base-Base interactions energy: -727.410 where: short stacking energy: -301.339 Base-Backbone interact. energy: 0.606 local terms energy: -312.426263 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: -217.800 (S_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: 58 Temperature: 1.200000 Total energy: -1205.955032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.955032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.955032 (E_RNA) where: Base-Base interactions energy: -679.956 where: short stacking energy: -287.916 Base-Backbone interact. energy: -0.764 local terms energy: -309.234666 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -83.792 Dist. restrs. and SS energy: -216.000 (S_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: 58 Temperature: 1.250000 Total energy: -1231.720800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.720800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.320800 (E_RNA) where: Base-Base interactions energy: -690.118 where: short stacking energy: -300.008 Base-Backbone interact. energy: -2.062 local terms energy: -318.140976 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -93.086 Dist. restrs. and SS energy: -221.400 (S_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: 58 Temperature: 1.300000 Total energy: -1131.328213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.328213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.728213 (E_RNA) where: Base-Base interactions energy: -653.163 where: short stacking energy: -273.865 Base-Backbone interact. energy: -0.534 local terms energy: -267.031390 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -210.600 (S_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: 58 Temperature: 1.350000 Total energy: -966.093897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.093897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.093897 (E_RNA) where: Base-Base interactions energy: -555.243 where: short stacking energy: -238.085 Base-Backbone interact. energy: -1.600 local terms energy: -238.250999 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1421.452246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.452246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.652246 (E_RNA) where: Base-Base interactions energy: -847.250 where: short stacking energy: -362.409 Base-Backbone interact. energy: 1.240 local terms energy: -357.642243 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -73.833 flat angles C4'-P-C4' energy: -73.475 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -100.386 Dist. restrs. and SS energy: -217.800 (S_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: 59 Temperature: 0.950000 Total energy: -1382.139037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.139037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.339037 (E_RNA) where: Base-Base interactions energy: -803.001 where: short stacking energy: -345.564 Base-Backbone interact. energy: 0.726 local terms energy: -362.063721 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -54.450 tors. eta vs tors. theta energy: -104.992 Dist. restrs. and SS energy: -217.800 (S_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: 59 Temperature: 1.000000 Total energy: -1382.936733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.936733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.536733 (E_RNA) where: Base-Base interactions energy: -808.362 where: short stacking energy: -324.994 Base-Backbone interact. energy: -0.173 local terms energy: -353.000830 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -79.419 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -95.180 Dist. restrs. and SS energy: -221.400 (S_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: 59 Temperature: 1.050000 Total energy: -1297.094649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.094649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.494649 (E_RNA) where: Base-Base interactions energy: -737.078 where: short stacking energy: -308.536 Base-Backbone interact. energy: -0.362 local terms energy: -340.054695 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -72.270 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -88.934 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1323.889001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.889001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.489001 (E_RNA) where: Base-Base interactions energy: -787.791 where: short stacking energy: -302.700 Base-Backbone interact. energy: 1.509 local terms energy: -316.207155 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -81.341 Dist. restrs. and SS energy: -221.400 (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: 59 Temperature: 1.150000 Total energy: -1281.908985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.908985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.708985 (E_RNA) where: Base-Base interactions energy: -748.060 where: short stacking energy: -317.879 Base-Backbone interact. energy: -0.064 local terms energy: -310.585566 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -70.347 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -100.490 Dist. restrs. and SS energy: -223.200 (S_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: 59 Temperature: 1.200000 Total energy: -1210.893578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.893578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.293578 (E_RNA) where: Base-Base interactions energy: -683.853 where: short stacking energy: -270.041 Base-Backbone interact. energy: -2.264 local terms energy: -305.176758 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1150.737312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.737312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.537312 (E_RNA) where: Base-Base interactions energy: -643.666 where: short stacking energy: -266.506 Base-Backbone interact. energy: 0.527 local terms energy: -293.398359 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1196.794663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.794663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.594663 (E_RNA) where: Base-Base interactions energy: -691.070 where: short stacking energy: -282.542 Base-Backbone interact. energy: -0.925 local terms energy: -299.599833 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -205.200 (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: 59 Temperature: 1.350000 Total energy: -937.005742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.005742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.005742 (E_RNA) where: Base-Base interactions energy: -519.243 where: short stacking energy: -224.608 Base-Backbone interact. energy: 0.349 local terms energy: -247.110974 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: -171.000 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1443.955130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.955130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.555130 (E_RNA) where: Base-Base interactions energy: -837.037 where: short stacking energy: -368.892 Base-Backbone interact. energy: -0.763 local terms energy: -384.754956 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -76.871 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -113.045 Dist. restrs. and SS energy: -221.400 (S_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: 60 Temperature: 0.950000 Total energy: -1389.293392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.693392 (E_RNA) where: Base-Base interactions energy: -800.209 where: short stacking energy: -346.181 Base-Backbone interact. energy: -0.529 local terms energy: -368.955498 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -102.513 Dist. restrs. and SS energy: -219.600 (S_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: 60 Temperature: 1.000000 Total energy: -1388.721325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.721325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.321325 (E_RNA) where: Base-Base interactions energy: -806.802 where: short stacking energy: -347.612 Base-Backbone interact. energy: -1.096 local terms energy: -359.422555 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -74.315 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -101.005 Dist. restrs. and SS energy: -221.400 (S_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: 60 Temperature: 1.050000 Total energy: -1324.755030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.755030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.355030 (E_RNA) where: Base-Base interactions energy: -764.120 where: short stacking energy: -330.675 Base-Backbone interact. energy: -1.000 local terms energy: -338.234888 where: bonds (distance) C4'-P energy: -68.248 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -98.661 Dist. restrs. and SS energy: -221.400 (S_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: 60 Temperature: 1.100000 Total energy: -1318.500519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.500519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.700519 (E_RNA) where: Base-Base interactions energy: -782.752 where: short stacking energy: -325.488 Base-Backbone interact. energy: 1.112 local terms energy: -319.060718 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -94.568 Dist. restrs. and SS energy: -217.800 (S_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: -1284.405718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.605718 (E_RNA) where: Base-Base interactions energy: -734.007 where: short stacking energy: -321.607 Base-Backbone interact. energy: -2.808 local terms energy: -329.790314 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -95.225 Dist. restrs. and SS energy: -217.800 (S_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: 60 Temperature: 1.200000 Total energy: -1210.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.759329 (E_RNA) where: Base-Base interactions energy: -704.942 where: short stacking energy: -289.028 Base-Backbone interact. energy: -1.156 local terms energy: -293.661439 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: -210.600 (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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1178.639427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.239427 (E_RNA) where: Base-Base interactions energy: -677.516 where: short stacking energy: -286.485 Base-Backbone interact. energy: -2.228 local terms energy: -277.495475 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: -221.400 (S_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: 60 Temperature: 1.300000 Total energy: -1182.654460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.654460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.654460 (E_RNA) where: Base-Base interactions energy: -666.485 where: short stacking energy: -282.491 Base-Backbone interact. energy: -4.590 local terms energy: -295.578608 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: -216.000 (S_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: 60 Temperature: 1.350000 Total energy: -908.351114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.351114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.351114 (E_RNA) where: Base-Base interactions energy: -481.041 where: short stacking energy: -211.911 Base-Backbone interact. energy: -0.851 local terms energy: -264.458979 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1418.699186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.699186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.099186 (E_RNA) where: Base-Base interactions energy: -838.178 where: short stacking energy: -374.469 Base-Backbone interact. energy: -1.668 local terms energy: -359.253477 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -108.946 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1408.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.236181 (E_RNA) where: Base-Base interactions energy: -811.889 where: short stacking energy: -355.299 Base-Backbone interact. energy: 1.384 local terms energy: -374.730974 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -76.924 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -107.169 Dist. restrs. and SS energy: -223.200 (S_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: 61 Temperature: 1.000000 Total energy: -1349.963506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.963506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.363506 (E_RNA) where: Base-Base interactions energy: -782.566 where: short stacking energy: -325.240 Base-Backbone interact. energy: 2.295 local terms energy: -350.092185 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -77.105 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -97.465 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1358.006190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.006190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.806190 (E_RNA) where: Base-Base interactions energy: -798.674 where: short stacking energy: -323.026 Base-Backbone interact. energy: 4.617 local terms energy: -340.748838 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: -223.200 (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: 61 Temperature: 1.100000 Total energy: -1302.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.918666 (E_RNA) where: Base-Base interactions energy: -731.810 where: short stacking energy: -312.958 Base-Backbone interact. energy: -1.409 local terms energy: -347.699172 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -96.539 Dist. restrs. and SS energy: -221.400 (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: 61 Temperature: 1.150000 Total energy: -1271.380510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.380510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.780510 (E_RNA) where: Base-Base interactions energy: -729.101 where: short stacking energy: -320.331 Base-Backbone interact. energy: -0.660 local terms energy: -322.019825 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -97.463 Dist. restrs. and SS energy: -219.600 (S_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: 61 Temperature: 1.200000 Total energy: -1234.010919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.010919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.410919 (E_RNA) where: Base-Base interactions energy: -725.806 where: short stacking energy: -288.223 Base-Backbone interact. energy: -1.145 local terms energy: -296.459690 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1223.983855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.983855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.383855 (E_RNA) where: Base-Base interactions energy: -721.697 where: short stacking energy: -307.067 Base-Backbone interact. energy: 2.185 local terms energy: -284.871814 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: -219.600 (S_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: 61 Temperature: 1.300000 Total energy: -1147.273151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.273151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.873151 (E_RNA) where: Base-Base interactions energy: -650.075 where: short stacking energy: -262.181 Base-Backbone interact. energy: -0.353 local terms energy: -284.444506 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: -212.400 (S_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: 61 Temperature: 1.350000 Total energy: -947.573093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.573093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.373093 (E_RNA) where: Base-Base interactions energy: -516.769 where: short stacking energy: -222.640 Base-Backbone interact. energy: -0.218 local terms energy: -270.386138 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: -160.200 (S_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: 62 Temperature: 0.900000 Total energy: -1434.672299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.672299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.472299 (E_RNA) where: Base-Base interactions energy: -839.673 where: short stacking energy: -378.367 Base-Backbone interact. energy: -0.174 local terms energy: -371.625280 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -110.368 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1409.969495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.969495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.769495 (E_RNA) where: Base-Base interactions energy: -819.585 where: short stacking energy: -345.390 Base-Backbone interact. energy: -3.585 local terms energy: -363.599412 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -78.795 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -104.091 Dist. restrs. and SS energy: -223.200 (S_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: 62 Temperature: 1.000000 Total energy: -1366.754322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.754322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.354322 (E_RNA) where: Base-Base interactions energy: -792.619 where: short stacking energy: -336.553 Base-Backbone interact. energy: -3.337 local terms energy: -349.397928 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -105.799 Dist. restrs. and SS energy: -221.400 (S_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: -1338.418502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.418502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.818502 (E_RNA) where: Base-Base interactions energy: -794.802 where: short stacking energy: -334.617 Base-Backbone interact. energy: -2.507 local terms energy: -321.509566 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -87.301 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1310.505647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.505647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.705647 (E_RNA) where: Base-Base interactions energy: -746.233 where: short stacking energy: -317.272 Base-Backbone interact. energy: -1.397 local terms energy: -345.076089 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: -217.800 (S_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: 62 Temperature: 1.150000 Total energy: -1258.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.680057 (E_RNA) where: Base-Base interactions energy: -729.273 where: short stacking energy: -315.844 Base-Backbone interact. energy: -0.939 local terms energy: -306.468594 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: -221.400 (S_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: 62 Temperature: 1.200000 Total energy: -1185.970947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.970947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.970947 (E_RNA) where: Base-Base interactions energy: -668.410 where: short stacking energy: -280.973 Base-Backbone interact. energy: -0.715 local terms energy: -300.845689 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: -216.000 (S_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: 62 Temperature: 1.250000 Total energy: -1231.556166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.556166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.356166 (E_RNA) where: Base-Base interactions energy: -711.491 where: short stacking energy: -324.400 Base-Backbone interact. energy: -1.238 local terms energy: -304.627121 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -90.696 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1162.762775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.762775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.162775 (E_RNA) where: Base-Base interactions energy: -660.769 where: short stacking energy: -262.667 Base-Backbone interact. energy: 1.229 local terms energy: -283.623284 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: -219.600 (S_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: 62 Temperature: 1.350000 Total energy: -892.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.332617 (E_RNA) where: Base-Base interactions energy: -488.020 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.643 local terms energy: -241.669543 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1420.501532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.501532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.101532 (E_RNA) where: Base-Base interactions energy: -842.755 where: short stacking energy: -361.463 Base-Backbone interact. energy: -0.474 local terms energy: -355.872868 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -101.771 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1395.335919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.335919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.335919 (E_RNA) where: Base-Base interactions energy: -816.009 where: short stacking energy: -349.196 Base-Backbone interact. energy: -2.192 local terms energy: -361.135395 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -107.112 Dist. restrs. and SS energy: -216.000 (S_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: 63 Temperature: 1.000000 Total energy: -1350.498760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.298760 (E_RNA) where: Base-Base interactions energy: -792.262 where: short stacking energy: -334.338 Base-Backbone interact. energy: -0.831 local terms energy: -334.206629 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -96.041 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1361.664567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.664567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.264567 (E_RNA) where: Base-Base interactions energy: -795.603 where: short stacking energy: -344.510 Base-Backbone interact. energy: 0.681 local terms energy: -345.342770 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -55.471 tors. eta vs tors. theta energy: -95.819 Dist. restrs. and SS energy: -221.400 (S_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: 63 Temperature: 1.100000 Total energy: -1296.123634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.123634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.923634 (E_RNA) where: Base-Base interactions energy: -724.596 where: short stacking energy: -329.221 Base-Backbone interact. energy: 0.033 local terms energy: -348.361201 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -97.018 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1270.562862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.562862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.162862 (E_RNA) where: Base-Base interactions energy: -730.219 where: short stacking energy: -312.272 Base-Backbone interact. energy: 0.839 local terms energy: -319.782988 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: -221.400 (S_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: 63 Temperature: 1.200000 Total energy: -1166.056561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.056561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.056561 (E_RNA) where: Base-Base interactions energy: -651.896 where: short stacking energy: -270.370 Base-Backbone interact. energy: -0.734 local terms energy: -297.426333 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: -216.000 (S_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: 63 Temperature: 1.250000 Total energy: -1245.540944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.540944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.140944 (E_RNA) where: Base-Base interactions energy: -718.519 where: short stacking energy: -300.673 Base-Backbone interact. energy: -0.506 local terms energy: -305.115938 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: -221.400 (S_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: 63 Temperature: 1.300000 Total energy: -1187.882809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.882809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.482809 (E_RNA) where: Base-Base interactions energy: -678.768 where: short stacking energy: -285.996 Base-Backbone interact. energy: -0.171 local terms energy: -287.543874 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -63.926 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: -221.400 (S_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: 63 Temperature: 1.350000 Total energy: -911.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.486557 (E_RNA) where: Base-Base interactions energy: -527.526 where: short stacking energy: -213.897 Base-Backbone interact. energy: 0.264 local terms energy: -229.224588 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1423.794996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.794996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.994996 (E_RNA) where: Base-Base interactions energy: -807.266 where: short stacking energy: -348.414 Base-Backbone interact. energy: -3.735 local terms energy: -394.994306 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -70.509 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -108.105 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1415.187079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.187079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.787079 (E_RNA) where: Base-Base interactions energy: -810.900 where: short stacking energy: -373.629 Base-Backbone interact. energy: -0.363 local terms energy: -382.524191 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -114.878 Dist. restrs. and SS energy: -221.400 (S_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: -1366.611821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.611821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.211821 (E_RNA) where: Base-Base interactions energy: -790.847 where: short stacking energy: -336.564 Base-Backbone interact. energy: -0.628 local terms energy: -353.736679 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -110.863 Dist. restrs. and SS energy: -221.400 (S_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: 64 Temperature: 1.050000 Total energy: -1352.828306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.828306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.628306 (E_RNA) where: Base-Base interactions energy: -790.288 where: short stacking energy: -334.125 Base-Backbone interact. energy: 0.366 local terms energy: -339.706449 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -97.879 Dist. restrs. and SS energy: -223.200 (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: 64 Temperature: 1.100000 Total energy: -1291.755149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.755149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.555149 (E_RNA) where: Base-Base interactions energy: -735.604 where: short stacking energy: -322.852 Base-Backbone interact. energy: -1.834 local terms energy: -331.117602 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -98.119 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1285.055854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.055854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.255854 (E_RNA) where: Base-Base interactions energy: -763.367 where: short stacking energy: -310.490 Base-Backbone interact. energy: -2.571 local terms energy: -301.317804 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -87.359 Dist. restrs. and SS energy: -217.800 (S_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: 64 Temperature: 1.200000 Total energy: -1226.265350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.265350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.465350 (E_RNA) where: Base-Base interactions energy: -704.619 where: short stacking energy: -290.401 Base-Backbone interact. energy: -1.960 local terms energy: -301.886147 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: -217.800 (S_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: 64 Temperature: 1.250000 Total energy: -1158.380184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.380184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.780184 (E_RNA) where: Base-Base interactions energy: -663.981 where: short stacking energy: -290.081 Base-Backbone interact. energy: 4.731 local terms energy: -288.529930 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -78.007 Dist. restrs. and SS energy: -210.600 (S_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: 64 Temperature: 1.300000 Total energy: -1182.202673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.202673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.602673 (E_RNA) where: Base-Base interactions energy: -657.779 where: short stacking energy: -264.032 Base-Backbone interact. energy: -1.643 local terms energy: -303.180254 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: -219.600 (S_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: 64 Temperature: 1.350000 Total energy: -919.502338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.502338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.502338 (E_RNA) where: Base-Base interactions energy: -497.518 where: short stacking energy: -218.292 Base-Backbone interact. energy: 0.205 local terms energy: -260.190236 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1427.773018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.773018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.573018 (E_RNA) where: Base-Base interactions energy: -837.843 where: short stacking energy: -364.960 Base-Backbone interact. energy: 1.818 local terms energy: -368.547689 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -77.266 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -107.059 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1400.157036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.157036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.957036 (E_RNA) where: Base-Base interactions energy: -814.045 where: short stacking energy: -364.055 Base-Backbone interact. energy: -2.427 local terms energy: -360.485180 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -80.721 flat angles P-C4'-P energy: -52.154 tors. eta vs tors. theta energy: -107.524 Dist. restrs. and SS energy: -223.200 (S_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: 65 Temperature: 1.000000 Total energy: -1375.136028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.136028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.736028 (E_RNA) where: Base-Base interactions energy: -808.432 where: short stacking energy: -341.692 Base-Backbone interact. energy: -0.720 local terms energy: -344.583820 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -102.081 Dist. restrs. and SS energy: -221.400 (S_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: 65 Temperature: 1.050000 Total energy: -1332.273165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.273165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.673165 (E_RNA) where: Base-Base interactions energy: -780.056 where: short stacking energy: -329.433 Base-Backbone interact. energy: 0.209 local terms energy: -332.826265 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -95.763 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1329.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.568580 (E_RNA) where: Base-Base interactions energy: -772.169 where: short stacking energy: -327.078 Base-Backbone interact. energy: -1.344 local terms energy: -338.055608 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -67.248 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -96.252 Dist. restrs. and SS energy: -217.800 (S_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: 65 Temperature: 1.150000 Total energy: -1290.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.158701 (E_RNA) where: Base-Base interactions energy: -747.758 where: short stacking energy: -323.113 Base-Backbone interact. energy: -0.211 local terms energy: -321.189716 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -95.131 Dist. restrs. and SS energy: -221.400 (S_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: 65 Temperature: 1.200000 Total energy: -1262.641877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.641877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.041877 (E_RNA) where: Base-Base interactions energy: -732.438 where: short stacking energy: -302.967 Base-Backbone interact. energy: -1.341 local terms energy: -309.263098 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -88.926 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1187.344689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.344689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.744689 (E_RNA) where: Base-Base interactions energy: -680.786 where: short stacking energy: -282.752 Base-Backbone interact. energy: -1.270 local terms energy: -285.689118 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: -219.600 (S_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: 65 Temperature: 1.300000 Total energy: -1156.860349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.860349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.260349 (E_RNA) where: Base-Base interactions energy: -651.455 where: short stacking energy: -270.368 Base-Backbone interact. energy: 0.358 local terms energy: -286.163531 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: -219.600 (S_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: 65 Temperature: 1.350000 Total energy: -920.618450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.618450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.818450 (E_RNA) where: Base-Base interactions energy: -497.646 where: short stacking energy: -208.662 Base-Backbone interact. energy: -2.327 local terms energy: -256.845642 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1433.626355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.626355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.826355 (E_RNA) where: Base-Base interactions energy: -836.042 where: short stacking energy: -370.317 Base-Backbone interact. energy: 1.127 local terms energy: -380.911197 where: bonds (distance) C4'-P energy: -62.832 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -111.218 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1409.829544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.829544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.229544 (E_RNA) where: Base-Base interactions energy: -828.019 where: short stacking energy: -367.278 Base-Backbone interact. energy: -0.071 local terms energy: -362.139836 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -68.620 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: -219.600 (S_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: 66 Temperature: 1.000000 Total energy: -1368.909580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.909580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.509580 (E_RNA) where: Base-Base interactions energy: -798.887 where: short stacking energy: -330.026 Base-Backbone interact. energy: -3.045 local terms energy: -345.577735 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -96.395 Dist. restrs. and SS energy: -221.400 (S_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: 66 Temperature: 1.050000 Total energy: -1345.644304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.644304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.844304 (E_RNA) where: Base-Base interactions energy: -783.359 where: short stacking energy: -324.473 Base-Backbone interact. energy: 0.202 local terms energy: -344.687475 where: bonds (distance) C4'-P energy: -61.329 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -99.339 Dist. restrs. and SS energy: -217.800 (S_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: 66 Temperature: 1.100000 Total energy: -1324.050439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.050439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.650439 (E_RNA) where: Base-Base interactions energy: -777.483 where: short stacking energy: -327.156 Base-Backbone interact. energy: 0.574 local terms energy: -334.741877 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -101.559 Dist. restrs. and SS energy: -212.400 (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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1303.557883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.557883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.757883 (E_RNA) where: Base-Base interactions energy: -752.574 where: short stacking energy: -331.995 Base-Backbone interact. energy: -1.768 local terms energy: -331.415737 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -77.346 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: -217.800 (S_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: 66 Temperature: 1.200000 Total energy: -1263.634224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.634224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.834224 (E_RNA) where: Base-Base interactions energy: -728.013 where: short stacking energy: -309.031 Base-Backbone interact. energy: 1.376 local terms energy: -319.197477 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: -217.800 (S_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: 66 Temperature: 1.250000 Total energy: -1197.039735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.039735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.039735 (E_RNA) where: Base-Base interactions energy: -686.011 where: short stacking energy: -294.005 Base-Backbone interact. energy: -0.695 local terms energy: -294.333372 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1141.072059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.072059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.272059 (E_RNA) where: Base-Base interactions energy: -664.386 where: short stacking energy: -276.764 Base-Backbone interact. energy: -0.368 local terms energy: -267.518291 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: -208.800 (S_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: 66 Temperature: 1.350000 Total energy: -963.363476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.363476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.163476 (E_RNA) where: Base-Base interactions energy: -532.539 where: short stacking energy: -235.806 Base-Backbone interact. energy: 2.343 local terms energy: -263.967752 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -69.074 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: -169.200 (S_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: 67 Temperature: 0.900000 Total energy: -1431.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.531589 (E_RNA) where: Base-Base interactions energy: -825.478 where: short stacking energy: -359.751 Base-Backbone interact. energy: -1.996 local terms energy: -383.057310 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -61.329 tors. eta vs tors. theta energy: -107.551 Dist. restrs. and SS energy: -221.400 (S_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: 67 Temperature: 0.950000 Total energy: -1396.236208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.236208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.636208 (E_RNA) where: Base-Base interactions energy: -825.166 where: short stacking energy: -351.793 Base-Backbone interact. energy: -1.609 local terms energy: -349.861007 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: -219.600 (S_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: 67 Temperature: 1.000000 Total energy: -1388.171978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.171978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.771978 (E_RNA) where: Base-Base interactions energy: -798.402 where: short stacking energy: -352.624 Base-Backbone interact. energy: -0.655 local terms energy: -367.714630 where: bonds (distance) C4'-P energy: -69.419 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -80.182 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -107.311 Dist. restrs. and SS energy: -221.400 (S_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: 67 Temperature: 1.050000 Total energy: -1358.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.860795 (E_RNA) where: Base-Base interactions energy: -801.698 where: short stacking energy: -343.795 Base-Backbone interact. energy: 0.685 local terms energy: -333.847247 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -62.823 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -94.613 Dist. restrs. and SS energy: -223.200 (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: 67 Temperature: 1.100000 Total energy: -1307.824484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.824484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.224484 (E_RNA) where: Base-Base interactions energy: -748.758 where: short stacking energy: -309.090 Base-Backbone interact. energy: -1.318 local terms energy: -338.147890 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -55.706 tors. eta vs tors. theta energy: -91.809 Dist. restrs. and SS energy: -219.600 (S_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: 67 Temperature: 1.150000 Total energy: -1304.607171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.607171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.207171 (E_RNA) where: Base-Base interactions energy: -756.428 where: short stacking energy: -329.528 Base-Backbone interact. energy: -1.900 local terms energy: -333.879335 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -101.559 Dist. restrs. and SS energy: -212.400 (S_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: 67 Temperature: 1.200000 Total energy: -1279.161315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.161315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.561315 (E_RNA) where: Base-Base interactions energy: -753.879 where: short stacking energy: -316.016 Base-Backbone interact. energy: -1.931 local terms energy: -303.750608 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -82.032 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1230.786773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.786773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.786773 (E_RNA) where: Base-Base interactions energy: -704.562 where: short stacking energy: -288.342 Base-Backbone interact. energy: -1.580 local terms energy: -308.645231 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -70.753 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -86.709 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1135.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.810444 (E_RNA) where: Base-Base interactions energy: -633.284 where: short stacking energy: -253.556 Base-Backbone interact. energy: -0.977 local terms energy: -288.549334 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: -212.400 (S_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: 67 Temperature: 1.350000 Total energy: -952.653493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.653493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.653493 (E_RNA) where: Base-Base interactions energy: -513.390 where: short stacking energy: -208.729 Base-Backbone interact. energy: -2.527 local terms energy: -265.736520 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -74.338 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1430.822227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.822227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.422227 (E_RNA) where: Base-Base interactions energy: -837.569 where: short stacking energy: -368.598 Base-Backbone interact. energy: -1.947 local terms energy: -369.906133 where: bonds (distance) C4'-P energy: -64.878 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -112.213 Dist. restrs. and SS energy: -221.400 (S_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: 68 Temperature: 0.950000 Total energy: -1413.054564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.054564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.654564 (E_RNA) where: Base-Base interactions energy: -820.573 where: short stacking energy: -346.460 Base-Backbone interact. energy: -3.811 local terms energy: -367.270423 where: bonds (distance) C4'-P energy: -71.151 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -102.347 Dist. restrs. and SS energy: -221.400 (S_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: 68 Temperature: 1.000000 Total energy: -1389.461595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.461595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.061595 (E_RNA) where: Base-Base interactions energy: -810.857 where: short stacking energy: -367.733 Base-Backbone interact. energy: -2.120 local terms energy: -355.084631 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -64.229 flat angles C4'-P-C4' energy: -80.068 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -103.477 Dist. restrs. and SS energy: -221.400 (S_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: 68 Temperature: 1.050000 Total energy: -1357.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.924431 (E_RNA) where: Base-Base interactions energy: -794.731 where: short stacking energy: -336.915 Base-Backbone interact. energy: -2.158 local terms energy: -343.035407 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -96.820 Dist. restrs. and SS energy: -217.800 (S_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: 68 Temperature: 1.100000 Total energy: -1315.577178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.577178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.777178 (E_RNA) where: Base-Base interactions energy: -774.913 where: short stacking energy: -339.556 Base-Backbone interact. energy: -0.819 local terms energy: -322.044545 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -98.221 Dist. restrs. and SS energy: -217.800 (S_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: -1316.963356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.963356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.363356 (E_RNA) where: Base-Base interactions energy: -773.082 where: short stacking energy: -331.727 Base-Backbone interact. energy: -1.817 local terms energy: -331.463960 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -100.126 Dist. restrs. and SS energy: -210.600 (S_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: 68 Temperature: 1.200000 Total energy: -1259.367132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.367132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.967132 (E_RNA) where: Base-Base interactions energy: -730.499 where: short stacking energy: -308.045 Base-Backbone interact. energy: 1.052 local terms energy: -308.520869 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -89.489 Dist. restrs. and SS energy: -221.400 (S_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: 68 Temperature: 1.250000 Total energy: -1225.180061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.180061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.780061 (E_RNA) where: Base-Base interactions energy: -710.442 where: short stacking energy: -293.329 Base-Backbone interact. energy: -0.755 local terms energy: -292.582406 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: -221.400 (S_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: 68 Temperature: 1.300000 Total energy: -1151.551328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.551328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.151328 (E_RNA) where: Base-Base interactions energy: -648.985 where: short stacking energy: -281.513 Base-Backbone interact. energy: -0.986 local terms energy: -280.180750 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: -221.400 (S_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: 68 Temperature: 1.350000 Total energy: -959.650621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.650621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.250621 (E_RNA) where: Base-Base interactions energy: -539.477 where: short stacking energy: -221.769 Base-Backbone interact. energy: -1.324 local terms energy: -251.449565 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: -167.400 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1442.422259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.422259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.022259 (E_RNA) where: Base-Base interactions energy: -837.602 where: short stacking energy: -367.370 Base-Backbone interact. energy: -2.311 local terms energy: -381.109486 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -78.303 flat angles P-C4'-P energy: -61.323 tors. eta vs tors. theta energy: -107.158 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1405.109446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.109446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.909446 (E_RNA) where: Base-Base interactions energy: -817.073 where: short stacking energy: -365.689 Base-Backbone interact. energy: -0.887 local terms energy: -363.949302 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -55.274 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: -223.200 (S_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: -1369.484058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.484058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.284058 (E_RNA) where: Base-Base interactions energy: -790.749 where: short stacking energy: -326.083 Base-Backbone interact. energy: 0.272 local terms energy: -355.807697 where: bonds (distance) C4'-P energy: -73.816 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -75.586 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -101.927 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1364.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.455740 (E_RNA) where: Base-Base interactions energy: -795.837 where: short stacking energy: -345.474 Base-Backbone interact. energy: -0.111 local terms energy: -348.507751 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -97.972 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1313.194446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.194446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.194446 (E_RNA) where: Base-Base interactions energy: -757.674 where: short stacking energy: -325.326 Base-Backbone interact. energy: -3.638 local terms energy: -335.882484 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -98.274 Dist. restrs. and SS energy: -216.000 (S_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: -1314.099105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.099105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.899105 (E_RNA) where: Base-Base interactions energy: -773.131 where: short stacking energy: -330.613 Base-Backbone interact. energy: -1.770 local terms energy: -324.998094 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -102.899 Dist. restrs. and SS energy: -214.200 (S_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: 69 Temperature: 1.200000 Total energy: -1252.665323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.665323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.065323 (E_RNA) where: Base-Base interactions energy: -722.674 where: short stacking energy: -324.862 Base-Backbone interact. energy: -0.235 local terms energy: -310.156448 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -94.102 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1205.545841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.545841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.345841 (E_RNA) where: Base-Base interactions energy: -679.700 where: short stacking energy: -283.670 Base-Backbone interact. energy: -1.477 local terms energy: -310.168144 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: -214.200 (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: 69 Temperature: 1.300000 Total energy: -1168.590556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.590556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.990556 (E_RNA) where: Base-Base interactions energy: -677.182 where: short stacking energy: -266.804 Base-Backbone interact. energy: -0.086 local terms energy: -280.721828 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -77.400 Dist. restrs. and SS energy: -210.600 (S_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: 69 Temperature: 1.350000 Total energy: -923.315682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.315682 (E_RNA) where: Base-Base interactions energy: -527.196 where: short stacking energy: -225.183 Base-Backbone interact. energy: -0.377 local terms energy: -233.742574 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1428.151774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.151774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.951774 (E_RNA) where: Base-Base interactions energy: -825.899 where: short stacking energy: -359.520 Base-Backbone interact. energy: -1.022 local terms energy: -378.030914 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -104.429 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1396.463126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.463126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.063126 (E_RNA) where: Base-Base interactions energy: -811.798 where: short stacking energy: -360.605 Base-Backbone interact. energy: 3.187 local terms energy: -366.452337 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -82.017 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -109.352 Dist. restrs. and SS energy: -221.400 (S_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: 70 Temperature: 1.000000 Total energy: -1384.755263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.755263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.355263 (E_RNA) where: Base-Base interactions energy: -815.928 where: short stacking energy: -365.610 Base-Backbone interact. energy: -1.376 local terms energy: -346.051326 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -69.902 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -114.076 Dist. restrs. and SS energy: -221.400 (S_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: -1341.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.761784 (E_RNA) where: Base-Base interactions energy: -804.571 where: short stacking energy: -332.436 Base-Backbone interact. energy: -1.068 local terms energy: -320.122955 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1338.590853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.590853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.790853 (E_RNA) where: Base-Base interactions energy: -785.688 where: short stacking energy: -339.656 Base-Backbone interact. energy: -1.680 local terms energy: -333.422843 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: -217.800 (S_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: -1338.246205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.246205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.646205 (E_RNA) where: Base-Base interactions energy: -778.677 where: short stacking energy: -328.454 Base-Backbone interact. energy: -2.038 local terms energy: -337.930832 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -101.227 Dist. restrs. and SS energy: -219.600 (S_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: 70 Temperature: 1.200000 Total energy: -1219.181395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.181395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.381395 (E_RNA) where: Base-Base interactions energy: -700.133 where: short stacking energy: -304.158 Base-Backbone interact. energy: -1.414 local terms energy: -299.834899 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -92.083 Dist. restrs. and SS energy: -217.800 (S_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: 70 Temperature: 1.250000 Total energy: -1234.486481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.486481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.886481 (E_RNA) where: Base-Base interactions energy: -705.281 where: short stacking energy: -296.309 Base-Backbone interact. energy: -3.292 local terms energy: -306.312544 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -92.792 Dist. restrs. and SS energy: -219.600 (S_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: 70 Temperature: 1.300000 Total energy: -1178.413907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.413907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.613907 (E_RNA) where: Base-Base interactions energy: -665.512 where: short stacking energy: -280.306 Base-Backbone interact. energy: -1.450 local terms energy: -293.651971 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: -217.800 (S_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: 70 Temperature: 1.350000 Total energy: -904.808126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.808126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.008126 (E_RNA) where: Base-Base interactions energy: -503.150 where: short stacking energy: -223.885 Base-Backbone interact. energy: -1.166 local terms energy: -245.691486 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1427.788325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.788325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.188325 (E_RNA) where: Base-Base interactions energy: -833.589 where: short stacking energy: -373.869 Base-Backbone interact. energy: -2.524 local terms energy: -372.075770 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -55.053 tors. eta vs tors. theta energy: -112.740 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1384.723925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.723925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.323925 (E_RNA) where: Base-Base interactions energy: -808.947 where: short stacking energy: -336.665 Base-Backbone interact. energy: 1.596 local terms energy: -355.973050 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -95.266 Dist. restrs. and SS energy: -221.400 (S_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: 71 Temperature: 1.000000 Total energy: -1366.602165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.602165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.802165 (E_RNA) where: Base-Base interactions energy: -789.095 where: short stacking energy: -340.376 Base-Backbone interact. energy: -0.461 local terms energy: -359.246046 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -73.736 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -100.959 Dist. restrs. and SS energy: -217.800 (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: 71 Temperature: 1.050000 Total energy: -1358.139591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.139591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.139591 (E_RNA) where: Base-Base interactions energy: -819.142 where: short stacking energy: -334.757 Base-Backbone interact. energy: -1.517 local terms energy: -321.480364 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -90.499 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1333.886533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.886533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.286533 (E_RNA) where: Base-Base interactions energy: -784.526 where: short stacking energy: -340.788 Base-Backbone interact. energy: -1.540 local terms energy: -328.219964 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -99.256 Dist. restrs. and SS energy: -219.600 (S_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: 71 Temperature: 1.150000 Total energy: -1292.803241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.803241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.003241 (E_RNA) where: Base-Base interactions energy: -757.109 where: short stacking energy: -325.792 Base-Backbone interact. energy: -1.227 local terms energy: -316.667678 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -91.328 Dist. restrs. and SS energy: -217.800 (S_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: 71 Temperature: 1.200000 Total energy: -1253.646854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.646854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.246854 (E_RNA) where: Base-Base interactions energy: -723.509 where: short stacking energy: -297.520 Base-Backbone interact. energy: 0.296 local terms energy: -309.034006 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -84.897 Dist. restrs. and SS energy: -221.400 (S_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: 71 Temperature: 1.250000 Total energy: -1198.711682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.711682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.911682 (E_RNA) where: Base-Base interactions energy: -675.495 where: short stacking energy: -278.348 Base-Backbone interact. energy: 1.399 local terms energy: -306.816425 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: -217.800 (S_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: 71 Temperature: 1.300000 Total energy: -1172.989469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.989469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.789469 (E_RNA) where: Base-Base interactions energy: -643.360 where: short stacking energy: -265.261 Base-Backbone interact. energy: -2.221 local terms energy: -304.208579 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -78.102 Dist. restrs. and SS energy: -223.200 (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: 71 Temperature: 1.350000 Total energy: -911.034278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.034278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.034278 (E_RNA) where: Base-Base interactions energy: -523.528 where: short stacking energy: -214.769 Base-Backbone interact. energy: -2.023 local terms energy: -223.483031 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1425.970621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.970621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.370621 (E_RNA) where: Base-Base interactions energy: -835.570 where: short stacking energy: -363.461 Base-Backbone interact. energy: -1.794 local terms energy: -369.006274 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -73.232 flat angles C4'-P-C4' energy: -73.271 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -108.934 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1382.184418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.184418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.584418 (E_RNA) where: Base-Base interactions energy: -809.129 where: short stacking energy: -338.144 Base-Backbone interact. energy: -2.973 local terms energy: -350.481836 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -102.260 Dist. restrs. and SS energy: -219.600 (S_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: -1353.891698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.891698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.091698 (E_RNA) where: Base-Base interactions energy: -796.250 where: short stacking energy: -330.333 Base-Backbone interact. energy: -1.744 local terms energy: -338.097472 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -92.461 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1344.818311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.818311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.018311 (E_RNA) where: Base-Base interactions energy: -780.215 where: short stacking energy: -340.543 Base-Backbone interact. energy: -0.419 local terms energy: -346.384788 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -104.373 Dist. restrs. and SS energy: -217.800 (S_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: 72 Temperature: 1.100000 Total energy: -1333.115605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.115605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.515605 (E_RNA) where: Base-Base interactions energy: -785.855 where: short stacking energy: -340.864 Base-Backbone interact. energy: -0.823 local terms energy: -326.838193 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -70.376 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -99.233 Dist. restrs. and SS energy: -219.600 (S_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: 72 Temperature: 1.150000 Total energy: -1280.810931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.810931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.210931 (E_RNA) where: Base-Base interactions energy: -747.418 where: short stacking energy: -306.363 Base-Backbone interact. energy: -0.402 local terms energy: -313.390884 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: -219.600 (S_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: 72 Temperature: 1.200000 Total energy: -1256.096162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.296162 (E_RNA) where: Base-Base interactions energy: -708.817 where: short stacking energy: -296.822 Base-Backbone interact. energy: -1.736 local terms energy: -327.743468 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -89.615 Dist. restrs. and SS energy: -217.800 (S_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: 72 Temperature: 1.250000 Total energy: -1210.796088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.796088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.996088 (E_RNA) where: Base-Base interactions energy: -671.470 where: short stacking energy: -289.051 Base-Backbone interact. energy: -1.113 local terms energy: -320.412440 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: -217.800 (S_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: 72 Temperature: 1.300000 Total energy: -1171.349735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.349735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.549735 (E_RNA) where: Base-Base interactions energy: -665.389 where: short stacking energy: -282.073 Base-Backbone interact. energy: -3.614 local terms energy: -293.547399 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: -208.800 (S_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: 72 Temperature: 1.350000 Total energy: -937.188125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.188125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.188125 (E_RNA) where: Base-Base interactions energy: -529.145 where: short stacking energy: -220.675 Base-Backbone interact. energy: -1.163 local terms energy: -235.880621 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: -171.000 (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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1438.662181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.062181 (E_RNA) where: Base-Base interactions energy: -847.912 where: short stacking energy: -380.060 Base-Backbone interact. energy: -0.882 local terms energy: -370.268914 where: bonds (distance) C4'-P energy: -62.600 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -74.993 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -105.587 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1403.736075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.736075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.936075 (E_RNA) where: Base-Base interactions energy: -814.326 where: short stacking energy: -351.588 Base-Backbone interact. energy: 0.141 local terms energy: -371.750711 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -110.330 Dist. restrs. and SS energy: -217.800 (S_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: 73 Temperature: 1.000000 Total energy: -1389.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.927823 (E_RNA) where: Base-Base interactions energy: -816.983 where: short stacking energy: -338.393 Base-Backbone interact. energy: -1.326 local terms energy: -349.619115 where: bonds (distance) C4'-P energy: -67.613 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: -221.400 (S_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: 73 Temperature: 1.050000 Total energy: -1370.547605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.547605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.147605 (E_RNA) where: Base-Base interactions energy: -799.152 where: short stacking energy: -338.959 Base-Backbone interact. energy: -3.501 local terms energy: -346.494957 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -101.178 Dist. restrs. and SS energy: -221.400 (S_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: 73 Temperature: 1.100000 Total energy: -1353.794116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.794116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.194116 (E_RNA) where: Base-Base interactions energy: -778.370 where: short stacking energy: -324.125 Base-Backbone interact. energy: -1.241 local terms energy: -354.582443 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -97.547 Dist. restrs. and SS energy: -219.600 (S_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: 73 Temperature: 1.150000 Total energy: -1320.490106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.490106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.690106 (E_RNA) where: Base-Base interactions energy: -778.210 where: short stacking energy: -322.266 Base-Backbone interact. energy: -2.589 local terms energy: -321.890887 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: -217.800 (S_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: 73 Temperature: 1.200000 Total energy: -1220.192049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.192049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.992049 (E_RNA) where: Base-Base interactions energy: -694.127 where: short stacking energy: -277.359 Base-Backbone interact. energy: 1.160 local terms energy: -304.025459 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -81.113 Dist. restrs. and SS energy: -223.200 (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: 73 Temperature: 1.250000 Total energy: -1198.384703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.384703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.784703 (E_RNA) where: Base-Base interactions energy: -701.518 where: short stacking energy: -292.930 Base-Backbone interact. energy: -1.520 local terms energy: -275.746915 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: -219.600 (S_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: 73 Temperature: 1.300000 Total energy: -1182.915746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.915746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.915746 (E_RNA) where: Base-Base interactions energy: -669.460 where: short stacking energy: -292.033 Base-Backbone interact. energy: -1.118 local terms energy: -296.338284 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: -216.000 (S_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: 73 Temperature: 1.350000 Total energy: -949.883624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.883624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.083624 (E_RNA) where: Base-Base interactions energy: -529.297 where: short stacking energy: -215.820 Base-Backbone interact. energy: 2.268 local terms energy: -259.054950 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1419.914717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.914717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.514717 (E_RNA) where: Base-Base interactions energy: -826.945 where: short stacking energy: -353.407 Base-Backbone interact. energy: -1.691 local terms energy: -369.879434 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -99.957 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1433.812622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.612622 (E_RNA) where: Base-Base interactions energy: -834.036 where: short stacking energy: -359.971 Base-Backbone interact. energy: 0.060 local terms energy: -376.637292 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -75.593 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -104.028 Dist. restrs. and SS energy: -223.200 (S_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: 74 Temperature: 1.000000 Total energy: -1379.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.995699 (E_RNA) where: Base-Base interactions energy: -814.930 where: short stacking energy: -356.001 Base-Backbone interact. energy: -1.605 local terms energy: -341.460251 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -101.887 Dist. restrs. and SS energy: -221.400 (S_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: 74 Temperature: 1.050000 Total energy: -1354.063634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.063634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.663634 (E_RNA) where: Base-Base interactions energy: -779.486 where: short stacking energy: -340.847 Base-Backbone interact. energy: -1.182 local terms energy: -351.995309 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -76.811 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -104.822 Dist. restrs. and SS energy: -221.400 (S_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: -1373.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.966718 (E_RNA) where: Base-Base interactions energy: -804.602 where: short stacking energy: -336.229 Base-Backbone interact. energy: -2.844 local terms energy: -344.520110 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -104.102 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1284.360392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.360392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.360392 (E_RNA) where: Base-Base interactions energy: -734.031 where: short stacking energy: -330.507 Base-Backbone interact. energy: 1.015 local terms energy: -335.345052 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -216.000 (S_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: 74 Temperature: 1.200000 Total energy: -1247.800428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.800428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.000428 (E_RNA) where: Base-Base interactions energy: -723.405 where: short stacking energy: -299.404 Base-Backbone interact. energy: -2.092 local terms energy: -304.503416 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: -217.800 (S_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: 74 Temperature: 1.250000 Total energy: -1183.836268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.836268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.036268 (E_RNA) where: Base-Base interactions energy: -679.470 where: short stacking energy: -285.574 Base-Backbone interact. energy: -2.428 local terms energy: -284.138292 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -81.725 Dist. restrs. and SS energy: -217.800 (S_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: 74 Temperature: 1.300000 Total energy: -1174.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.956079 (E_RNA) where: Base-Base interactions energy: -687.069 where: short stacking energy: -282.074 Base-Backbone interact. energy: -1.815 local terms energy: -270.071714 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: -216.000 (S_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: 74 Temperature: 1.350000 Total energy: -926.926689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.926689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326689 (E_RNA) where: Base-Base interactions energy: -519.602 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.994 local terms energy: -249.730543 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1425.754756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.754756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.354756 (E_RNA) where: Base-Base interactions energy: -848.467 where: short stacking energy: -352.504 Base-Backbone interact. energy: -1.317 local terms energy: -354.569983 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -106.205 Dist. restrs. and SS energy: -221.400 (S_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: -1393.338083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.138083 (E_RNA) where: Base-Base interactions energy: -824.059 where: short stacking energy: -344.914 Base-Backbone interact. energy: -1.015 local terms energy: -345.063540 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -81.511 flat angles P-C4'-P energy: -51.579 tors. eta vs tors. theta energy: -98.279 Dist. restrs. and SS energy: -223.200 (S_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: 75 Temperature: 1.000000 Total energy: -1384.649462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.649462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.249462 (E_RNA) where: Base-Base interactions energy: -817.852 where: short stacking energy: -354.857 Base-Backbone interact. energy: -1.859 local terms energy: -343.538478 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -107.194 Dist. restrs. and SS energy: -221.400 (S_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: 75 Temperature: 1.050000 Total energy: -1379.873416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.873416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.473416 (E_RNA) where: Base-Base interactions energy: -810.719 where: short stacking energy: -344.076 Base-Backbone interact. energy: -0.536 local terms energy: -347.218903 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -77.086 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: -221.400 (S_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: 75 Temperature: 1.100000 Total energy: -1359.354415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.354415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.154415 (E_RNA) where: Base-Base interactions energy: -797.367 where: short stacking energy: -347.985 Base-Backbone interact. energy: 0.505 local terms energy: -339.292034 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -99.477 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1280.701664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.701664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.901664 (E_RNA) where: Base-Base interactions energy: -740.753 where: short stacking energy: -321.748 Base-Backbone interact. energy: -1.454 local terms energy: -320.694252 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: -217.800 (S_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: 75 Temperature: 1.200000 Total energy: -1242.849171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.849171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.049171 (E_RNA) where: Base-Base interactions energy: -706.915 where: short stacking energy: -303.391 Base-Backbone interact. energy: -0.953 local terms energy: -317.181211 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -63.265 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -93.035 Dist. restrs. and SS energy: -217.800 (S_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: 75 Temperature: 1.250000 Total energy: -1174.589630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.189630 (E_RNA) where: Base-Base interactions energy: -660.860 where: short stacking energy: -263.028 Base-Backbone interact. energy: 1.423 local terms energy: -293.752093 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: -221.400 (S_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: 75 Temperature: 1.300000 Total energy: -1156.065904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.065904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.465904 (E_RNA) where: Base-Base interactions energy: -653.797 where: short stacking energy: -266.498 Base-Backbone interact. energy: -0.733 local terms energy: -281.936137 where: bonds (distance) C4'-P energy: -62.905 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: -219.600 (S_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: 75 Temperature: 1.350000 Total energy: -900.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.851463 (E_RNA) where: Base-Base interactions energy: -488.172 where: short stacking energy: -216.568 Base-Backbone interact. energy: -0.453 local terms energy: -253.226678 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1422.327602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.327602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.127602 (E_RNA) where: Base-Base interactions energy: -829.163 where: short stacking energy: -354.558 Base-Backbone interact. energy: -2.316 local terms energy: -367.648276 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -77.859 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -103.022 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1437.912100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.912100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.112100 (E_RNA) where: Base-Base interactions energy: -843.503 where: short stacking energy: -361.807 Base-Backbone interact. energy: -0.859 local terms energy: -375.750156 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -71.350 flat angles C4'-P-C4' energy: -80.982 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -105.297 Dist. restrs. and SS energy: -217.800 (S_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: 76 Temperature: 1.000000 Total energy: -1392.353340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.353340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.753340 (E_RNA) where: Base-Base interactions energy: -826.011 where: short stacking energy: -351.713 Base-Backbone interact. energy: 1.788 local terms energy: -348.530836 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -77.338 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -100.486 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1373.999461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.999461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.399461 (E_RNA) where: Base-Base interactions energy: -797.617 where: short stacking energy: -344.558 Base-Backbone interact. energy: -2.652 local terms energy: -354.130390 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1341.348297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.348297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.748297 (E_RNA) where: Base-Base interactions energy: -771.922 where: short stacking energy: -328.285 Base-Backbone interact. energy: 1.894 local terms energy: -351.720378 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -104.977 Dist. restrs. and SS energy: -219.600 (S_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: 76 Temperature: 1.150000 Total energy: -1295.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.422874 (E_RNA) where: Base-Base interactions energy: -729.223 where: short stacking energy: -314.240 Base-Backbone interact. energy: -1.752 local terms energy: -341.447555 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -88.928 Dist. restrs. and SS energy: -223.200 (S_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: 76 Temperature: 1.200000 Total energy: -1237.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.409913 (E_RNA) where: Base-Base interactions energy: -712.159 where: short stacking energy: -314.934 Base-Backbone interact. energy: 2.044 local terms energy: -306.295584 where: bonds (distance) C4'-P energy: -62.749 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -86.875 Dist. restrs. and SS energy: -221.400 (S_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: 76 Temperature: 1.250000 Total energy: -1206.152014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.152014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.752014 (E_RNA) where: Base-Base interactions energy: -704.917 where: short stacking energy: -282.479 Base-Backbone interact. energy: -2.937 local terms energy: -276.897608 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -221.400 (S_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: 76 Temperature: 1.300000 Total energy: -1168.880671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.680671 (E_RNA) where: Base-Base interactions energy: -652.099 where: short stacking energy: -268.086 Base-Backbone interact. energy: -0.829 local terms energy: -292.753049 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: -223.200 (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: 76 Temperature: 1.350000 Total energy: -934.063385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.063385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.863385 (E_RNA) where: Base-Base interactions energy: -510.469 where: short stacking energy: -222.291 Base-Backbone interact. energy: -0.806 local terms energy: -253.588428 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: -169.200 (S_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: 77 Temperature: 0.900000 Total energy: -1420.421595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.421595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.221595 (E_RNA) where: Base-Base interactions energy: -839.025 where: short stacking energy: -364.714 Base-Backbone interact. energy: -3.264 local terms energy: -354.932870 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -97.214 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1417.601892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.601892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.401892 (E_RNA) where: Base-Base interactions energy: -823.509 where: short stacking energy: -354.194 Base-Backbone interact. energy: -1.898 local terms energy: -368.994855 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -79.024 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -111.160 Dist. restrs. and SS energy: -223.200 (S_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: 77 Temperature: 1.000000 Total energy: -1394.385608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.385608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.985608 (E_RNA) where: Base-Base interactions energy: -805.301 where: short stacking energy: -348.979 Base-Backbone interact. energy: -1.589 local terms energy: -366.096340 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -104.619 Dist. restrs. and SS energy: -221.400 (S_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: 77 Temperature: 1.050000 Total energy: -1349.154083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.154083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.154083 (E_RNA) where: Base-Base interactions energy: -805.918 where: short stacking energy: -347.285 Base-Backbone interact. energy: -2.094 local terms energy: -325.141878 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -103.558 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1348.246572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.246572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.846572 (E_RNA) where: Base-Base interactions energy: -779.156 where: short stacking energy: -332.047 Base-Backbone interact. energy: -0.551 local terms energy: -347.139833 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -97.653 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1264.061005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.061005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.661005 (E_RNA) where: Base-Base interactions energy: -720.872 where: short stacking energy: -305.657 Base-Backbone interact. energy: -1.558 local terms energy: -320.230863 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -79.323 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -85.055 Dist. restrs. and SS energy: -221.400 (S_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: 77 Temperature: 1.200000 Total energy: -1209.703699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.703699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.303699 (E_RNA) where: Base-Base interactions energy: -688.735 where: short stacking energy: -281.319 Base-Backbone interact. energy: 0.589 local terms energy: -300.157164 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: -221.400 (S_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: 77 Temperature: 1.250000 Total energy: -1174.341381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.341381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.741381 (E_RNA) where: Base-Base interactions energy: -679.498 where: short stacking energy: -282.678 Base-Backbone interact. energy: -2.295 local terms energy: -272.948433 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: -219.600 (S_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: 77 Temperature: 1.300000 Total energy: -1161.078181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.078181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.278181 (E_RNA) where: Base-Base interactions energy: -657.291 where: short stacking energy: -275.765 Base-Backbone interact. energy: 1.874 local terms energy: -287.861123 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: -217.800 (S_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: 77 Temperature: 1.350000 Total energy: -976.130295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.130295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.530295 (E_RNA) where: Base-Base interactions energy: -545.660 where: short stacking energy: -227.632 Base-Backbone interact. energy: 0.011 local terms energy: -246.881221 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1433.147146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.147146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.747146 (E_RNA) where: Base-Base interactions energy: -858.141 where: short stacking energy: -369.855 Base-Backbone interact. energy: -0.476 local terms energy: -353.130261 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -110.181 Dist. restrs. and SS energy: -221.400 (S_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: -1392.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.341103 (E_RNA) where: Base-Base interactions energy: -815.930 where: short stacking energy: -349.360 Base-Backbone interact. energy: -2.487 local terms energy: -352.924112 where: bonds (distance) C4'-P energy: -64.597 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -103.061 Dist. restrs. and SS energy: -221.400 (S_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: 78 Temperature: 1.000000 Total energy: -1389.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.069217 (E_RNA) where: Base-Base interactions energy: -809.862 where: short stacking energy: -360.089 Base-Backbone interact. energy: -1.519 local terms energy: -360.687860 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -64.072 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -107.182 Dist. restrs. and SS energy: -217.800 (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: 78 Temperature: 1.050000 Total energy: -1363.682115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.682115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.282115 (E_RNA) where: Base-Base interactions energy: -782.345 where: short stacking energy: -339.262 Base-Backbone interact. energy: -1.850 local terms energy: -358.086820 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: -221.400 (S_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: 78 Temperature: 1.100000 Total energy: -1308.398193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.398193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.798193 (E_RNA) where: Base-Base interactions energy: -748.553 where: short stacking energy: -312.251 Base-Backbone interact. energy: -2.797 local terms energy: -337.448636 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -95.218 Dist. restrs. and SS energy: -219.600 (S_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: -1260.216124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.216124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.816124 (E_RNA) where: Base-Base interactions energy: -709.653 where: short stacking energy: -308.238 Base-Backbone interact. energy: -2.020 local terms energy: -327.142915 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: -221.400 (S_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: -1207.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.855442 (E_RNA) where: Base-Base interactions energy: -692.451 where: short stacking energy: -289.295 Base-Backbone interact. energy: -3.166 local terms energy: -301.238334 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: -210.600 (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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1197.387039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.387039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.787039 (E_RNA) where: Base-Base interactions energy: -680.001 where: short stacking energy: -284.924 Base-Backbone interact. energy: -0.574 local terms energy: -297.211597 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: -219.600 (S_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: 78 Temperature: 1.300000 Total energy: -1169.748335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.748335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.148335 (E_RNA) where: Base-Base interactions energy: -674.727 where: short stacking energy: -280.732 Base-Backbone interact. energy: 0.300 local terms energy: -275.721086 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: -219.600 (S_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: 78 Temperature: 1.350000 Total energy: -966.399211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.399211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.199211 (E_RNA) where: Base-Base interactions energy: -530.184 where: short stacking energy: -222.366 Base-Backbone interact. energy: -0.242 local terms energy: -266.773255 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -69.900 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -169.200 (S_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: 79 Temperature: 0.900000 Total energy: -1430.202400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.202400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.002400 (E_RNA) where: Base-Base interactions energy: -841.259 where: short stacking energy: -375.887 Base-Backbone interact. energy: -2.365 local terms energy: -363.377905 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -77.458 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -107.904 Dist. restrs. and SS energy: -223.200 (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: 79 Temperature: 0.950000 Total energy: -1406.195305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.195305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.795305 (E_RNA) where: Base-Base interactions energy: -827.095 where: short stacking energy: -355.622 Base-Backbone interact. energy: -2.279 local terms energy: -355.420494 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -106.076 Dist. restrs. and SS energy: -221.400 (S_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: 79 Temperature: 1.000000 Total energy: -1403.500897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.500897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.500897 (E_RNA) where: Base-Base interactions energy: -827.729 where: short stacking energy: -359.352 Base-Backbone interact. energy: -3.040 local terms energy: -356.731044 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -76.203 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -108.422 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1354.672965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.672965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.072965 (E_RNA) where: Base-Base interactions energy: -778.905 where: short stacking energy: -332.278 Base-Backbone interact. energy: -1.862 local terms energy: -354.305804 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -103.555 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1335.001882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.001882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.801882 (E_RNA) where: Base-Base interactions energy: -785.421 where: short stacking energy: -333.363 Base-Backbone interact. energy: -3.372 local terms energy: -332.009005 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -104.120 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1243.351599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.351599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.751599 (E_RNA) where: Base-Base interactions energy: -706.941 where: short stacking energy: -281.275 Base-Backbone interact. energy: -1.172 local terms energy: -315.638324 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: -219.600 (S_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: 79 Temperature: 1.200000 Total energy: -1277.220728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.220728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.420728 (E_RNA) where: Base-Base interactions energy: -741.424 where: short stacking energy: -328.785 Base-Backbone interact. energy: -0.475 local terms energy: -317.522062 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -98.823 Dist. restrs. and SS energy: -217.800 (S_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: 79 Temperature: 1.250000 Total energy: -1227.113378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.113378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.713378 (E_RNA) where: Base-Base interactions energy: -702.071 where: short stacking energy: -291.594 Base-Backbone interact. energy: -0.372 local terms energy: -312.270554 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -83.765 Dist. restrs. and SS energy: -212.400 (S_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: 79 Temperature: 1.300000 Total energy: -1179.911287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.911287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.511287 (E_RNA) where: Base-Base interactions energy: -675.490 where: short stacking energy: -279.404 Base-Backbone interact. energy: 0.539 local terms energy: -283.560698 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: -221.400 (S_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: 79 Temperature: 1.350000 Total energy: -971.352101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.352101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.152101 (E_RNA) where: Base-Base interactions energy: -534.863 where: short stacking energy: -241.161 Base-Backbone interact. energy: -2.144 local terms energy: -265.145286 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -169.200 (S_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: 80 Temperature: 0.900000 Total energy: -1428.121892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.121892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.521892 (E_RNA) where: Base-Base interactions energy: -841.919 where: short stacking energy: -367.242 Base-Backbone interact. energy: -1.882 local terms energy: -364.720850 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1403.966772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.966772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.566772 (E_RNA) where: Base-Base interactions energy: -829.500 where: short stacking energy: -346.560 Base-Backbone interact. energy: -0.286 local terms energy: -352.781342 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -50.623 tors. eta vs tors. theta energy: -99.469 Dist. restrs. and SS energy: -221.400 (S_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: 80 Temperature: 1.000000 Total energy: -1403.182964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.182964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.782964 (E_RNA) where: Base-Base interactions energy: -830.420 where: short stacking energy: -360.330 Base-Backbone interact. energy: -0.115 local terms energy: -351.247673 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -102.788 Dist. restrs. and SS energy: -221.400 (S_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: 80 Temperature: 1.050000 Total energy: -1360.042613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.042613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.642613 (E_RNA) where: Base-Base interactions energy: -797.029 where: short stacking energy: -345.145 Base-Backbone interact. energy: -1.916 local terms energy: -339.698324 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: -221.400 (S_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: 80 Temperature: 1.100000 Total energy: -1297.744440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.744440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.144440 (E_RNA) where: Base-Base interactions energy: -743.944 where: short stacking energy: -314.212 Base-Backbone interact. energy: -1.115 local terms energy: -333.085147 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -88.231 Dist. restrs. and SS energy: -219.600 (S_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: 80 Temperature: 1.150000 Total energy: -1290.093997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.093997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.693997 (E_RNA) where: Base-Base interactions energy: -762.111 where: short stacking energy: -331.240 Base-Backbone interact. energy: -1.595 local terms energy: -304.987926 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -92.849 Dist. restrs. and SS energy: -221.400 (S_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: 80 Temperature: 1.200000 Total energy: -1242.122954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.122954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.522954 (E_RNA) where: Base-Base interactions energy: -714.115 where: short stacking energy: -308.116 Base-Backbone interact. energy: -3.051 local terms energy: -305.356900 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -88.492 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1212.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.543631 (E_RNA) where: Base-Base interactions energy: -685.476 where: short stacking energy: -296.279 Base-Backbone interact. energy: -0.621 local terms energy: -314.446303 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: -212.400 (S_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: 80 Temperature: 1.300000 Total energy: -1172.716356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.716356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.716356 (E_RNA) where: Base-Base interactions energy: -696.138 where: short stacking energy: -287.846 Base-Backbone interact. energy: 0.484 local terms energy: -261.062730 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: -216.000 (S_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: 80 Temperature: 1.350000 Total energy: -1014.366298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.366298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.966298 (E_RNA) where: Base-Base interactions energy: -585.888 where: short stacking energy: -250.443 Base-Backbone interact. energy: -2.212 local terms energy: -231.866533 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1434.420906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.820906 (E_RNA) where: Base-Base interactions energy: -853.682 where: short stacking energy: -365.720 Base-Backbone interact. energy: -0.542 local terms energy: -360.596917 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1412.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.678924 (E_RNA) where: Base-Base interactions energy: -828.708 where: short stacking energy: -362.536 Base-Backbone interact. energy: -1.352 local terms energy: -360.618788 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -67.980 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -109.808 Dist. restrs. and SS energy: -221.400 (S_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: -1362.302641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.302641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.102641 (E_RNA) where: Base-Base interactions energy: -788.848 where: short stacking energy: -331.839 Base-Backbone interact. energy: -1.868 local terms energy: -348.386682 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -93.799 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1357.546321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.546321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.946321 (E_RNA) where: Base-Base interactions energy: -797.343 where: short stacking energy: -339.186 Base-Backbone interact. energy: -1.939 local terms energy: -338.664299 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -99.016 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1328.594335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.594335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.394335 (E_RNA) where: Base-Base interactions energy: -773.031 where: short stacking energy: -328.834 Base-Backbone interact. energy: -0.297 local terms energy: -332.066152 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -68.741 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1271.451149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.451149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.651149 (E_RNA) where: Base-Base interactions energy: -747.230 where: short stacking energy: -314.963 Base-Backbone interact. energy: 0.629 local terms energy: -307.049729 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -92.595 Dist. restrs. and SS energy: -217.800 (S_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: 81 Temperature: 1.200000 Total energy: -1225.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.646217 (E_RNA) where: Base-Base interactions energy: -706.081 where: short stacking energy: -301.298 Base-Backbone interact. energy: 2.936 local terms energy: -311.501127 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -91.487 Dist. restrs. and SS energy: -210.600 (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: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1209.095836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.095836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.695836 (E_RNA) where: Base-Base interactions energy: -703.137 where: short stacking energy: -284.737 Base-Backbone interact. energy: 0.835 local terms energy: -285.393275 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: -221.400 (S_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: 81 Temperature: 1.300000 Total energy: -1179.855504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.855504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.255504 (E_RNA) where: Base-Base interactions energy: -661.912 where: short stacking energy: -281.482 Base-Backbone interact. energy: -1.841 local terms energy: -296.501841 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: -219.600 (S_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: 81 Temperature: 1.350000 Total energy: -1093.349525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.949525 (E_RNA) where: Base-Base interactions energy: -620.203 where: short stacking energy: -261.378 Base-Backbone interact. energy: -0.067 local terms energy: -260.679785 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1436.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.775586 (E_RNA) where: Base-Base interactions energy: -834.743 where: short stacking energy: -373.562 Base-Backbone interact. energy: -1.940 local terms energy: -377.092795 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1427.125170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.125170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.925170 (E_RNA) where: Base-Base interactions energy: -833.270 where: short stacking energy: -373.672 Base-Backbone interact. energy: -1.126 local terms energy: -369.529033 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -110.669 Dist. restrs. and SS energy: -223.200 (S_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: 82 Temperature: 1.000000 Total energy: -1346.700739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.700739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.700739 (E_RNA) where: Base-Base interactions energy: -786.759 where: short stacking energy: -336.375 Base-Backbone interact. energy: -2.337 local terms energy: -341.604945 where: bonds (distance) C4'-P energy: -70.151 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1361.201155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.201155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.801155 (E_RNA) where: Base-Base interactions energy: -795.694 where: short stacking energy: -329.051 Base-Backbone interact. energy: -0.318 local terms energy: -343.788661 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -104.525 Dist. restrs. and SS energy: -221.400 (S_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: 82 Temperature: 1.100000 Total energy: -1337.377216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.377216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.577216 (E_RNA) where: Base-Base interactions energy: -777.075 where: short stacking energy: -339.949 Base-Backbone interact. energy: 3.705 local terms energy: -346.207110 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -101.727 Dist. restrs. and SS energy: -217.800 (S_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: 82 Temperature: 1.150000 Total energy: -1262.786270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.786270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.786270 (E_RNA) where: Base-Base interactions energy: -729.644 where: short stacking energy: -317.253 Base-Backbone interact. energy: -1.274 local terms energy: -315.868359 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -98.504 Dist. restrs. and SS energy: -216.000 (S_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: 82 Temperature: 1.200000 Total energy: -1232.021807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.021807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.221807 (E_RNA) where: Base-Base interactions energy: -708.132 where: short stacking energy: -293.056 Base-Backbone interact. energy: -1.007 local terms energy: -305.082826 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -74.477 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: -217.800 (S_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: 82 Temperature: 1.250000 Total energy: -1224.403246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.403246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.603246 (E_RNA) where: Base-Base interactions energy: -685.756 where: short stacking energy: -287.799 Base-Backbone interact. energy: -0.932 local terms energy: -319.914547 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -90.999 Dist. restrs. and SS energy: -217.800 (S_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: 82 Temperature: 1.300000 Total energy: -1169.617103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.617103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.017103 (E_RNA) where: Base-Base interactions energy: -662.293 where: short stacking energy: -276.780 Base-Backbone interact. energy: -1.934 local terms energy: -285.790145 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: -219.600 (S_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: 82 Temperature: 1.350000 Total energy: -1114.201488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.201488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.601488 (E_RNA) where: Base-Base interactions energy: -632.194 where: short stacking energy: -239.724 Base-Backbone interact. energy: -0.674 local terms energy: -261.733586 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1428.904283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.904283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.504283 (E_RNA) where: Base-Base interactions energy: -828.070 where: short stacking energy: -369.826 Base-Backbone interact. energy: -0.866 local terms energy: -378.568226 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -77.654 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: -221.400 (S_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: 83 Temperature: 0.950000 Total energy: -1399.004864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.004864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.604864 (E_RNA) where: Base-Base interactions energy: -828.203 where: short stacking energy: -361.978 Base-Backbone interact. energy: -1.365 local terms energy: -348.036282 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -70.632 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -104.398 Dist. restrs. and SS energy: -221.400 (S_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: 83 Temperature: 1.000000 Total energy: -1376.421123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.421123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.221123 (E_RNA) where: Base-Base interactions energy: -813.612 where: short stacking energy: -347.881 Base-Backbone interact. energy: -2.017 local terms energy: -337.591699 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -100.968 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1343.100271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.100271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.700271 (E_RNA) where: Base-Base interactions energy: -783.829 where: short stacking energy: -333.930 Base-Backbone interact. energy: 2.129 local terms energy: -349.000942 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -80.924 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -104.917 Dist. restrs. and SS energy: -212.400 (S_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: 83 Temperature: 1.100000 Total energy: -1284.044730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.044730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.044730 (E_RNA) where: Base-Base interactions energy: -754.044 where: short stacking energy: -327.177 Base-Backbone interact. energy: -1.493 local terms energy: -312.508030 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -93.295 Dist. restrs. and SS energy: -216.000 (S_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: 83 Temperature: 1.150000 Total energy: -1251.157608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.157608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.557608 (E_RNA) where: Base-Base interactions energy: -713.120 where: short stacking energy: -300.140 Base-Backbone interact. energy: -0.664 local terms energy: -317.773826 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -89.907 Dist. restrs. and SS energy: -219.600 (S_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: 83 Temperature: 1.200000 Total energy: -1233.909378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.909378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.509378 (E_RNA) where: Base-Base interactions energy: -713.925 where: short stacking energy: -300.791 Base-Backbone interact. energy: -1.148 local terms energy: -306.436892 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -82.357 Dist. restrs. and SS energy: -212.400 (S_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: 83 Temperature: 1.250000 Total energy: -1193.241931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.241931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.041931 (E_RNA) where: Base-Base interactions energy: -663.973 where: short stacking energy: -282.128 Base-Backbone interact. energy: -1.134 local terms energy: -313.935227 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1155.737541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.737541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.937541 (E_RNA) where: Base-Base interactions energy: -663.420 where: short stacking energy: -277.086 Base-Backbone interact. energy: 2.933 local terms energy: -277.450309 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: -217.800 (S_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: 83 Temperature: 1.350000 Total energy: -1160.460459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.460459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.260459 (E_RNA) where: Base-Base interactions energy: -638.649 where: short stacking energy: -261.669 Base-Backbone interact. energy: -0.437 local terms energy: -307.174670 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: -214.200 (S_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: 84 Temperature: 0.900000 Total energy: -1428.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.206028 (E_RNA) where: Base-Base interactions energy: -830.452 where: short stacking energy: -357.817 Base-Backbone interact. energy: -1.113 local terms energy: -375.641480 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -105.049 Dist. restrs. and SS energy: -221.400 (S_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: 84 Temperature: 0.950000 Total energy: -1394.196532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.996532 (E_RNA) where: Base-Base interactions energy: -819.581 where: short stacking energy: -362.004 Base-Backbone interact. energy: -0.524 local terms energy: -350.891153 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -104.969 Dist. restrs. and SS energy: -223.200 (S_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: 84 Temperature: 1.000000 Total energy: -1373.603756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.603756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.003756 (E_RNA) where: Base-Base interactions energy: -799.843 where: short stacking energy: -356.209 Base-Backbone interact. energy: 2.355 local terms energy: -356.516058 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -106.886 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1334.708617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.708617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.508617 (E_RNA) where: Base-Base interactions energy: -763.790 where: short stacking energy: -329.037 Base-Backbone interact. energy: -1.645 local terms energy: -346.073956 where: bonds (distance) C4'-P energy: -68.744 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -91.772 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1270.620991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.620991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.420991 (E_RNA) where: Base-Base interactions energy: -729.624 where: short stacking energy: -301.227 Base-Backbone interact. energy: -0.460 local terms energy: -317.336872 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -87.246 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1270.421223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.421223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.821223 (E_RNA) where: Base-Base interactions energy: -742.948 where: short stacking energy: -306.260 Base-Backbone interact. energy: -2.094 local terms energy: -305.778518 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: -219.600 (S_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: 84 Temperature: 1.200000 Total energy: -1224.276581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.276581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.076581 (E_RNA) where: Base-Base interactions energy: -678.646 where: short stacking energy: -295.377 Base-Backbone interact. energy: -1.108 local terms energy: -330.322848 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -82.337 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1186.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.340894 (E_RNA) where: Base-Base interactions energy: -677.101 where: short stacking energy: -283.516 Base-Backbone interact. energy: -1.901 local terms energy: -289.338192 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: -217.800 (S_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: 84 Temperature: 1.300000 Total energy: -1169.810176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.810176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.210176 (E_RNA) where: Base-Base interactions energy: -679.828 where: short stacking energy: -245.447 Base-Backbone interact. energy: -1.360 local terms energy: -278.021532 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -66.418 Dist. restrs. and SS energy: -210.600 (S_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: 84 Temperature: 1.350000 Total energy: -1155.897446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.897446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.297446 (E_RNA) where: Base-Base interactions energy: -652.610 where: short stacking energy: -275.655 Base-Backbone interact. energy: -0.319 local terms energy: -283.368073 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1433.820393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.820393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.620393 (E_RNA) where: Base-Base interactions energy: -839.544 where: short stacking energy: -365.690 Base-Backbone interact. energy: -4.174 local terms energy: -366.902135 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -74.618 flat angles C4'-P-C4' energy: -73.923 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -106.697 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1390.137508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.137508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.537508 (E_RNA) where: Base-Base interactions energy: -813.840 where: short stacking energy: -358.277 Base-Backbone interact. energy: -0.000 local terms energy: -356.697560 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -104.954 Dist. restrs. and SS energy: -219.600 (S_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: 85 Temperature: 1.000000 Total energy: -1368.017318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.017318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.617318 (E_RNA) where: Base-Base interactions energy: -785.475 where: short stacking energy: -334.010 Base-Backbone interact. energy: -2.788 local terms energy: -358.354415 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -101.198 Dist. restrs. and SS energy: -221.400 (S_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: 85 Temperature: 1.050000 Total energy: -1343.760059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.760059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.960059 (E_RNA) where: Base-Base interactions energy: -784.059 where: short stacking energy: -332.220 Base-Backbone interact. energy: -1.728 local terms energy: -340.173267 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -95.683 Dist. restrs. and SS energy: -217.800 (S_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: 85 Temperature: 1.100000 Total energy: -1286.274811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.274811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.874811 (E_RNA) where: Base-Base interactions energy: -744.491 where: short stacking energy: -320.654 Base-Backbone interact. energy: -0.504 local terms energy: -319.880258 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -95.796 Dist. restrs. and SS energy: -221.400 (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: 85 Temperature: 1.150000 Total energy: -1311.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.054507 (E_RNA) where: Base-Base interactions energy: -752.789 where: short stacking energy: -333.161 Base-Backbone interact. energy: -3.873 local terms energy: -331.393412 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -98.698 Dist. restrs. and SS energy: -223.200 (S_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: 85 Temperature: 1.200000 Total energy: -1232.798470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.798470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.598470 (E_RNA) where: Base-Base interactions energy: -694.458 where: short stacking energy: -282.084 Base-Backbone interact. energy: -2.089 local terms energy: -313.051457 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1207.952789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.952789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.752789 (E_RNA) where: Base-Base interactions energy: -684.085 where: short stacking energy: -283.330 Base-Backbone interact. energy: -1.257 local terms energy: -308.410737 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1191.426871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.426871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.426871 (E_RNA) where: Base-Base interactions energy: -689.921 where: short stacking energy: -297.788 Base-Backbone interact. energy: -1.417 local terms energy: -293.088443 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: -207.000 (S_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: 85 Temperature: 1.350000 Total energy: -1141.176668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.176668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.576668 (E_RNA) where: Base-Base interactions energy: -641.188 where: short stacking energy: -268.924 Base-Backbone interact. energy: 1.663 local terms energy: -282.051993 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1424.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.118770 (E_RNA) where: Base-Base interactions energy: -828.096 where: short stacking energy: -359.150 Base-Backbone interact. energy: 1.948 local terms energy: -374.970616 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -83.142 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -103.975 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1433.784512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.784512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.184512 (E_RNA) where: Base-Base interactions energy: -830.585 where: short stacking energy: -362.486 Base-Backbone interact. energy: -0.559 local terms energy: -383.040658 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -111.282 Dist. restrs. and SS energy: -219.600 (S_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: 86 Temperature: 1.000000 Total energy: -1367.982845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.982845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.382845 (E_RNA) where: Base-Base interactions energy: -794.238 where: short stacking energy: -345.740 Base-Backbone interact. energy: -2.264 local terms energy: -351.880895 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -74.367 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -105.269 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1360.383615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.383615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.783615 (E_RNA) where: Base-Base interactions energy: -804.464 where: short stacking energy: -330.467 Base-Backbone interact. energy: -2.229 local terms energy: -334.090324 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -94.432 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1323.645200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.645200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.445200 (E_RNA) where: Base-Base interactions energy: -760.256 where: short stacking energy: -332.286 Base-Backbone interact. energy: -0.577 local terms energy: -339.612543 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -103.218 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1299.266300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.066300 (E_RNA) where: Base-Base interactions energy: -741.125 where: short stacking energy: -310.143 Base-Backbone interact. energy: -1.663 local terms energy: -333.278490 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -91.701 Dist. restrs. and SS energy: -223.200 (S_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: 86 Temperature: 1.200000 Total energy: -1250.770191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.770191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.170191 (E_RNA) where: Base-Base interactions energy: -729.865 where: short stacking energy: -316.461 Base-Backbone interact. energy: -0.023 local terms energy: -301.282214 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1206.119894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.119894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.319894 (E_RNA) where: Base-Base interactions energy: -709.424 where: short stacking energy: -294.956 Base-Backbone interact. energy: -0.729 local terms energy: -278.166974 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -86.489 Dist. restrs. and SS energy: -217.800 (S_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: 86 Temperature: 1.300000 Total energy: -1147.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.728829 (E_RNA) where: Base-Base interactions energy: -643.071 where: short stacking energy: -263.582 Base-Backbone interact. energy: -1.064 local terms energy: -289.594334 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: -214.200 (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: 86 Temperature: 1.350000 Total energy: -1127.627055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.627055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.027055 (E_RNA) where: Base-Base interactions energy: -629.899 where: short stacking energy: -271.823 Base-Backbone interact. energy: -0.694 local terms energy: -277.434151 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1418.167427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.167427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.967427 (E_RNA) where: Base-Base interactions energy: -831.269 where: short stacking energy: -349.343 Base-Backbone interact. energy: -2.797 local terms energy: -360.901840 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -105.872 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1432.366166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.366166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.166166 (E_RNA) where: Base-Base interactions energy: -837.903 where: short stacking energy: -362.262 Base-Backbone interact. energy: -1.522 local terms energy: -369.740631 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -72.266 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -111.498 Dist. restrs. and SS energy: -223.200 (S_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: 87 Temperature: 1.000000 Total energy: -1379.412004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.412004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.812004 (E_RNA) where: Base-Base interactions energy: -801.641 where: short stacking energy: -345.282 Base-Backbone interact. energy: -2.775 local terms energy: -355.395970 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -103.141 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1342.417298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.417298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.817298 (E_RNA) where: Base-Base interactions energy: -803.162 where: short stacking energy: -335.921 Base-Backbone interact. energy: -2.161 local terms energy: -317.493894 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -93.544 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1275.825231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.825231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.225231 (E_RNA) where: Base-Base interactions energy: -723.176 where: short stacking energy: -305.695 Base-Backbone interact. energy: -1.169 local terms energy: -331.880205 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -101.968 Dist. restrs. and SS energy: -219.600 (S_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: 87 Temperature: 1.150000 Total energy: -1285.895763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.895763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.495763 (E_RNA) where: Base-Base interactions energy: -725.662 where: short stacking energy: -295.731 Base-Backbone interact. energy: -1.447 local terms energy: -337.387314 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -93.403 Dist. restrs. and SS energy: -221.400 (S_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: 87 Temperature: 1.200000 Total energy: -1245.003507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.003507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.803507 (E_RNA) where: Base-Base interactions energy: -715.239 where: short stacking energy: -292.859 Base-Backbone interact. energy: -1.034 local terms energy: -305.530310 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -79.773 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1220.699623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.699623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.499623 (E_RNA) where: Base-Base interactions energy: -695.110 where: short stacking energy: -299.719 Base-Backbone interact. energy: -1.864 local terms energy: -309.524914 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -86.045 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1157.687868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.687868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.887868 (E_RNA) where: Base-Base interactions energy: -647.430 where: short stacking energy: -264.613 Base-Backbone interact. energy: -0.608 local terms energy: -291.849860 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: -217.800 (S_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: 87 Temperature: 1.350000 Total energy: -1114.035584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.035584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.635584 (E_RNA) where: Base-Base interactions energy: -632.520 where: short stacking energy: -256.030 Base-Backbone interact. energy: -0.908 local terms energy: -259.207357 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1431.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.849540 (E_RNA) where: Base-Base interactions energy: -834.823 where: short stacking energy: -375.416 Base-Backbone interact. energy: 0.677 local terms energy: -373.704080 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -107.532 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1417.758457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.758457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.158457 (E_RNA) where: Base-Base interactions energy: -834.958 where: short stacking energy: -370.685 Base-Backbone interact. energy: -0.575 local terms energy: -362.625685 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -73.848 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: -106.969 Dist. restrs. and SS energy: -219.600 (S_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: 88 Temperature: 1.000000 Total energy: -1377.580159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.580159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.180159 (E_RNA) where: Base-Base interactions energy: -816.033 where: short stacking energy: -341.518 Base-Backbone interact. energy: -2.694 local terms energy: -337.452991 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -101.618 Dist. restrs. and SS energy: -221.400 (S_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: 88 Temperature: 1.050000 Total energy: -1357.709026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.709026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.909026 (E_RNA) where: Base-Base interactions energy: -793.687 where: short stacking energy: -338.680 Base-Backbone interact. energy: -0.313 local terms energy: -345.909287 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -103.627 Dist. restrs. and SS energy: -217.800 (S_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: -1295.087871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.087871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.687871 (E_RNA) where: Base-Base interactions energy: -746.753 where: short stacking energy: -328.531 Base-Backbone interact. energy: -1.663 local terms energy: -325.271477 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -97.613 Dist. restrs. and SS energy: -221.400 (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: 88 Temperature: 1.150000 Total energy: -1310.797173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.797173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.197173 (E_RNA) where: Base-Base interactions energy: -770.016 where: short stacking energy: -320.528 Base-Backbone interact. energy: -2.751 local terms energy: -318.430221 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -92.531 Dist. restrs. and SS energy: -219.600 (S_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: 88 Temperature: 1.200000 Total energy: -1270.022361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.022361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.422361 (E_RNA) where: Base-Base interactions energy: -700.853 where: short stacking energy: -299.117 Base-Backbone interact. energy: -1.800 local terms energy: -347.768971 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1209.234331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.234331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.434331 (E_RNA) where: Base-Base interactions energy: -696.280 where: short stacking energy: -293.869 Base-Backbone interact. energy: -0.101 local terms energy: -295.053510 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -84.587 Dist. restrs. and SS energy: -217.800 (S_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: 88 Temperature: 1.300000 Total energy: -1161.992263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.992263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.192263 (E_RNA) where: Base-Base interactions energy: -649.530 where: short stacking energy: -282.888 Base-Backbone interact. energy: -1.743 local terms energy: -292.919797 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: -217.800 (S_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: 88 Temperature: 1.350000 Total energy: -1124.093208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.093208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.293208 (E_RNA) where: Base-Base interactions energy: -632.042 where: short stacking energy: -262.700 Base-Backbone interact. energy: -0.522 local terms energy: -273.729572 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: -217.800 (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: 89 Temperature: 0.900000 Total energy: -1413.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.081460 (E_RNA) where: Base-Base interactions energy: -823.305 where: short stacking energy: -362.499 Base-Backbone interact. energy: -1.914 local terms energy: -364.862244 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -102.474 Dist. restrs. and SS energy: -223.200 (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: 89 Temperature: 0.950000 Total energy: -1383.118956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.918956 (E_RNA) where: Base-Base interactions energy: -809.888 where: short stacking energy: -347.020 Base-Backbone interact. energy: -0.574 local terms energy: -349.457175 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -101.568 Dist. restrs. and SS energy: -223.200 (S_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: 89 Temperature: 1.000000 Total energy: -1411.183403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.183403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.583403 (E_RNA) where: Base-Base interactions energy: -822.333 where: short stacking energy: -364.011 Base-Backbone interact. energy: -1.383 local terms energy: -367.868111 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -112.132 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1346.031556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.031556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.831556 (E_RNA) where: Base-Base interactions energy: -774.244 where: short stacking energy: -335.394 Base-Backbone interact. energy: -0.436 local terms energy: -348.151481 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -100.591 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1311.272550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.272550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.072550 (E_RNA) where: Base-Base interactions energy: -761.600 where: short stacking energy: -327.920 Base-Backbone interact. energy: -2.408 local terms energy: -333.064751 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -100.025 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1305.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.486149 (E_RNA) where: Base-Base interactions energy: -777.102 where: short stacking energy: -326.819 Base-Backbone interact. energy: 0.964 local terms energy: -309.348908 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -95.088 Dist. restrs. and SS energy: -219.600 (S_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: 89 Temperature: 1.200000 Total energy: -1264.979351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.979351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.579351 (E_RNA) where: Base-Base interactions energy: -736.355 where: short stacking energy: -315.258 Base-Backbone interact. energy: -2.158 local terms energy: -305.066228 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -95.209 Dist. restrs. and SS energy: -221.400 (S_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: 89 Temperature: 1.250000 Total energy: -1228.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.778107 (E_RNA) where: Base-Base interactions energy: -682.313 where: short stacking energy: -294.403 Base-Backbone interact. energy: -1.256 local terms energy: -325.209323 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -91.534 Dist. restrs. and SS energy: -219.600 (S_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: 89 Temperature: 1.300000 Total energy: -1162.134644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.134644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.334644 (E_RNA) where: Base-Base interactions energy: -649.583 where: short stacking energy: -272.055 Base-Backbone interact. energy: -0.056 local terms energy: -294.695524 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: -217.800 (S_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: 89 Temperature: 1.350000 Total energy: -1133.306717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.306717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.706717 (E_RNA) where: Base-Base interactions energy: -667.759 where: short stacking energy: -293.016 Base-Backbone interact. energy: -1.037 local terms energy: -244.911218 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -83.486 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1426.323969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.323969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.723969 (E_RNA) where: Base-Base interactions energy: -824.859 where: short stacking energy: -357.989 Base-Backbone interact. energy: -1.567 local terms energy: -380.297454 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -109.942 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1395.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.710597 (E_RNA) where: Base-Base interactions energy: -835.469 where: short stacking energy: -346.029 Base-Backbone interact. energy: 0.561 local terms energy: -338.803362 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -95.504 Dist. restrs. and SS energy: -221.400 (S_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: 90 Temperature: 1.000000 Total energy: -1386.730019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.730019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.130019 (E_RNA) where: Base-Base interactions energy: -812.065 where: short stacking energy: -338.216 Base-Backbone interact. energy: -1.730 local terms energy: -353.335126 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -108.218 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1373.647682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.647682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.047682 (E_RNA) where: Base-Base interactions energy: -795.144 where: short stacking energy: -342.906 Base-Backbone interact. energy: -0.929 local terms energy: -357.974138 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -66.771 flat angles C4'-P-C4' energy: -72.850 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -103.653 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1323.348186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.348186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.748186 (E_RNA) where: Base-Base interactions energy: -766.728 where: short stacking energy: -312.052 Base-Backbone interact. energy: -2.474 local terms energy: -334.546073 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -91.329 Dist. restrs. and SS energy: -219.600 (S_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: 90 Temperature: 1.150000 Total energy: -1294.606287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.606287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.206287 (E_RNA) where: Base-Base interactions energy: -739.106 where: short stacking energy: -308.672 Base-Backbone interact. energy: 2.944 local terms energy: -337.044067 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: -221.400 (S_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: 90 Temperature: 1.200000 Total energy: -1246.393250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.393250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.993250 (E_RNA) where: Base-Base interactions energy: -705.576 where: short stacking energy: -295.753 Base-Backbone interact. energy: -1.201 local terms energy: -318.215814 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -89.706 Dist. restrs. and SS energy: -221.400 (S_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: 90 Temperature: 1.250000 Total energy: -1218.741987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.741987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.341987 (E_RNA) where: Base-Base interactions energy: -704.688 where: short stacking energy: -303.975 Base-Backbone interact. energy: -0.933 local terms energy: -300.720044 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -89.271 Dist. restrs. and SS energy: -212.400 (S_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: 90 Temperature: 1.300000 Total energy: -1155.396957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.396957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.796957 (E_RNA) where: Base-Base interactions energy: -668.879 where: short stacking energy: -262.952 Base-Backbone interact. energy: 0.197 local terms energy: -267.115101 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: -219.600 (S_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: 90 Temperature: 1.350000 Total energy: -1142.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.219770 (E_RNA) where: Base-Base interactions energy: -654.912 where: short stacking energy: -276.362 Base-Backbone interact. energy: -1.276 local terms energy: -268.031743 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: -217.800 (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: 91 Temperature: 0.900000 Total energy: -1443.565088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.565088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.165088 (E_RNA) where: Base-Base interactions energy: -841.319 where: short stacking energy: -364.538 Base-Backbone interact. energy: -1.266 local terms energy: -379.580208 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -51.013 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: -221.400 (S_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: 91 Temperature: 0.950000 Total energy: -1388.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.433589 (E_RNA) where: Base-Base interactions energy: -796.215 where: short stacking energy: -347.242 Base-Backbone interact. energy: -1.354 local terms energy: -367.865130 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -82.206 flat angles P-C4'-P energy: -56.907 tors. eta vs tors. theta energy: -102.724 Dist. restrs. and SS energy: -223.200 (S_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: 91 Temperature: 1.000000 Total energy: -1370.888489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.088489 (E_RNA) where: Base-Base interactions energy: -805.040 where: short stacking energy: -330.804 Base-Backbone interact. energy: -3.393 local terms energy: -344.655733 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -69.802 flat angles C4'-P-C4' energy: -77.885 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -90.748 Dist. restrs. and SS energy: -217.800 (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: 91 Temperature: 1.050000 Total energy: -1370.851583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.851583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.651583 (E_RNA) where: Base-Base interactions energy: -790.061 where: short stacking energy: -343.766 Base-Backbone interact. energy: -2.082 local terms energy: -355.508223 where: bonds (distance) C4'-P energy: -69.256 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -97.732 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1315.608233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.608233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.408233 (E_RNA) where: Base-Base interactions energy: -767.039 where: short stacking energy: -320.302 Base-Backbone interact. energy: -2.877 local terms energy: -331.492743 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -68.919 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -98.596 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1315.077856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.077856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.077856 (E_RNA) where: Base-Base interactions energy: -755.091 where: short stacking energy: -332.452 Base-Backbone interact. energy: -0.556 local terms energy: -343.430822 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: -216.000 (S_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: 91 Temperature: 1.200000 Total energy: -1220.614471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.614471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.214471 (E_RNA) where: Base-Base interactions energy: -698.877 where: short stacking energy: -293.593 Base-Backbone interact. energy: -1.193 local terms energy: -299.143813 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -88.054 Dist. restrs. and SS energy: -221.400 (S_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: 91 Temperature: 1.250000 Total energy: -1211.998129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.998129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.398129 (E_RNA) where: Base-Base interactions energy: -701.140 where: short stacking energy: -296.626 Base-Backbone interact. energy: 0.589 local terms energy: -300.847111 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: -210.600 (S_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: 91 Temperature: 1.300000 Total energy: -1156.274288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.274288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.674288 (E_RNA) where: Base-Base interactions energy: -659.094 where: short stacking energy: -288.215 Base-Backbone interact. energy: 0.025 local terms energy: -277.605594 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: -219.600 (S_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: 91 Temperature: 1.350000 Total energy: -1160.664426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.664426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.064426 (E_RNA) where: Base-Base interactions energy: -684.992 where: short stacking energy: -285.802 Base-Backbone interact. energy: -0.851 local terms energy: -255.221128 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1430.084096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.884096 (E_RNA) where: Base-Base interactions energy: -839.591 where: short stacking energy: -375.888 Base-Backbone interact. energy: -0.460 local terms energy: -366.833814 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -114.906 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1398.816468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.816468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.016468 (E_RNA) where: Base-Base interactions energy: -805.720 where: short stacking energy: -345.460 Base-Backbone interact. energy: -1.639 local terms energy: -373.656986 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -80.156 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: -217.800 (S_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: 92 Temperature: 1.000000 Total energy: -1395.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.617839 (E_RNA) where: Base-Base interactions energy: -819.629 where: short stacking energy: -353.119 Base-Backbone interact. energy: 0.328 local terms energy: -353.316335 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -103.948 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1354.069073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.069073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.469073 (E_RNA) where: Base-Base interactions energy: -811.136 where: short stacking energy: -332.729 Base-Backbone interact. energy: -1.784 local terms energy: -321.549713 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -101.381 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1311.107187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.107187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.507187 (E_RNA) where: Base-Base interactions energy: -756.750 where: short stacking energy: -335.573 Base-Backbone interact. energy: 0.943 local terms energy: -335.700745 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -70.731 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -97.449 Dist. restrs. and SS energy: -219.600 (S_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: 92 Temperature: 1.150000 Total energy: -1258.831427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.831427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.631427 (E_RNA) where: Base-Base interactions energy: -714.663 where: short stacking energy: -304.796 Base-Backbone interact. energy: -1.280 local terms energy: -319.688877 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: -223.200 (S_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: 92 Temperature: 1.200000 Total energy: -1282.082589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.082589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.482589 (E_RNA) where: Base-Base interactions energy: -736.667 where: short stacking energy: -322.222 Base-Backbone interact. energy: -2.451 local terms energy: -323.364394 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -102.402 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1203.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.964011 (E_RNA) where: Base-Base interactions energy: -695.024 where: short stacking energy: -291.018 Base-Backbone interact. energy: -0.305 local terms energy: -286.635506 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: -221.400 (S_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: 92 Temperature: 1.300000 Total energy: -1149.223603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.223603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.623603 (E_RNA) where: Base-Base interactions energy: -658.200 where: short stacking energy: -262.289 Base-Backbone interact. energy: -2.356 local terms energy: -278.067301 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: -210.600 (S_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: 92 Temperature: 1.350000 Total energy: -1154.590079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.590079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.790079 (E_RNA) where: Base-Base interactions energy: -664.627 where: short stacking energy: -270.912 Base-Backbone interact. energy: 0.324 local terms energy: -281.487486 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -74.089 Dist. restrs. and SS energy: -208.800 (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: 93 Temperature: 0.900000 Total energy: -1428.499248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.499248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.299248 (E_RNA) where: Base-Base interactions energy: -845.235 where: short stacking energy: -354.376 Base-Backbone interact. energy: -0.863 local terms energy: -359.201283 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -78.261 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1386.162083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.162083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.762083 (E_RNA) where: Base-Base interactions energy: -806.477 where: short stacking energy: -346.748 Base-Backbone interact. energy: 0.213 local terms energy: -358.497688 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: -221.400 (S_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: 93 Temperature: 1.000000 Total energy: -1383.187846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.187846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.587846 (E_RNA) where: Base-Base interactions energy: -819.657 where: short stacking energy: -352.281 Base-Backbone interact. energy: -2.007 local terms energy: -341.923581 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -101.186 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1356.874980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.874980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.674980 (E_RNA) where: Base-Base interactions energy: -803.444 where: short stacking energy: -322.126 Base-Backbone interact. energy: -0.777 local terms energy: -329.453717 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -101.611 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1314.462757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.462757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.262757 (E_RNA) where: Base-Base interactions energy: -773.341 where: short stacking energy: -324.989 Base-Backbone interact. energy: 0.284 local terms energy: -318.206148 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -66.401 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -97.787 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1270.213362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.013362 (E_RNA) where: Base-Base interactions energy: -719.748 where: short stacking energy: -326.648 Base-Backbone interact. energy: -1.937 local terms energy: -325.327876 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -95.108 Dist. restrs. and SS energy: -223.200 (S_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: 93 Temperature: 1.200000 Total energy: -1258.684739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.684739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.284739 (E_RNA) where: Base-Base interactions energy: -731.436 where: short stacking energy: -310.226 Base-Backbone interact. energy: -1.984 local terms energy: -303.864562 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: -221.400 (S_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: -1165.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.078173 (E_RNA) where: Base-Base interactions energy: -656.602 where: short stacking energy: -275.353 Base-Backbone interact. energy: -1.878 local terms energy: -283.598593 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1158.957465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.957465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.557465 (E_RNA) where: Base-Base interactions energy: -655.502 where: short stacking energy: -272.552 Base-Backbone interact. energy: -2.359 local terms energy: -279.696114 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: -221.400 (S_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: 93 Temperature: 1.350000 Total energy: -1149.461670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.461670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.261670 (E_RNA) where: Base-Base interactions energy: -666.387 where: short stacking energy: -290.249 Base-Backbone interact. energy: -1.568 local terms energy: -267.307090 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: -214.200 (S_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: 94 Temperature: 0.900000 Total energy: -1437.936684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.936684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.336684 (E_RNA) where: Base-Base interactions energy: -838.566 where: short stacking energy: -347.468 Base-Backbone interact. energy: -0.638 local terms energy: -379.132237 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -113.002 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1382.282106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.282106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.682106 (E_RNA) where: Base-Base interactions energy: -814.434 where: short stacking energy: -354.552 Base-Backbone interact. energy: -1.421 local terms energy: -346.827089 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: -219.600 (S_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: 94 Temperature: 1.000000 Total energy: -1385.009209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.009209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.809209 (E_RNA) where: Base-Base interactions energy: -804.761 where: short stacking energy: -354.430 Base-Backbone interact. energy: -2.439 local terms energy: -354.609176 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -70.882 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -103.511 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1339.750558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.750558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.350558 (E_RNA) where: Base-Base interactions energy: -778.878 where: short stacking energy: -338.416 Base-Backbone interact. energy: -1.501 local terms energy: -337.971312 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -70.401 flat angles C4'-P-C4' energy: -70.050 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -101.679 Dist. restrs. and SS energy: -221.400 (S_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: 94 Temperature: 1.100000 Total energy: -1313.443695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.443695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.843695 (E_RNA) where: Base-Base interactions energy: -763.470 where: short stacking energy: -329.241 Base-Backbone interact. energy: -1.442 local terms energy: -328.931583 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -95.696 Dist. restrs. and SS energy: -219.600 (S_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: 94 Temperature: 1.150000 Total energy: -1280.960651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.960651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.160651 (E_RNA) where: Base-Base interactions energy: -729.969 where: short stacking energy: -325.036 Base-Backbone interact. energy: -2.061 local terms energy: -331.130722 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -92.667 Dist. restrs. and SS energy: -217.800 (S_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: 94 Temperature: 1.200000 Total energy: -1242.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.663373 (E_RNA) where: Base-Base interactions energy: -727.799 where: short stacking energy: -299.231 Base-Backbone interact. energy: -1.043 local terms energy: -297.821842 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -59.388 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: -216.000 (S_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: 94 Temperature: 1.250000 Total energy: -1195.468852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.468852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.068852 (E_RNA) where: Base-Base interactions energy: -677.327 where: short stacking energy: -273.313 Base-Backbone interact. energy: 1.062 local terms energy: -297.804135 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: -221.400 (S_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: 94 Temperature: 1.300000 Total energy: -1197.607907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.607907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.007907 (E_RNA) where: Base-Base interactions energy: -699.017 where: short stacking energy: -303.553 Base-Backbone interact. energy: -0.592 local terms energy: -278.398891 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -85.560 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1155.573536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.573536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.573536 (E_RNA) where: Base-Base interactions energy: -666.290 where: short stacking energy: -277.150 Base-Backbone interact. energy: -0.158 local terms energy: -273.126469 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1443.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.866104 (E_RNA) where: Base-Base interactions energy: -843.661 where: short stacking energy: -366.070 Base-Backbone interact. energy: -1.134 local terms energy: -377.070960 where: bonds (distance) C4'-P energy: -66.103 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -113.960 Dist. restrs. and SS energy: -221.400 (S_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: 95 Temperature: 0.950000 Total energy: -1391.152986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.152986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.752986 (E_RNA) where: Base-Base interactions energy: -818.043 where: short stacking energy: -356.257 Base-Backbone interact. energy: -2.289 local terms energy: -349.421452 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -99.934 Dist. restrs. and SS energy: -221.400 (S_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: 95 Temperature: 1.000000 Total energy: -1403.835105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.835105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.435105 (E_RNA) where: Base-Base interactions energy: -817.518 where: short stacking energy: -353.270 Base-Backbone interact. energy: 1.247 local terms energy: -366.164111 where: bonds (distance) C4'-P energy: -62.570 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -98.585 Dist. restrs. and SS energy: -221.400 (S_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: 95 Temperature: 1.050000 Total energy: -1359.269759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.269759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.469759 (E_RNA) where: Base-Base interactions energy: -796.560 where: short stacking energy: -350.797 Base-Backbone interact. energy: -1.696 local terms energy: -343.212951 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -106.504 Dist. restrs. and SS energy: -217.800 (S_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: 95 Temperature: 1.100000 Total energy: -1271.456575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.456575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.456575 (E_RNA) where: Base-Base interactions energy: -744.317 where: short stacking energy: -317.285 Base-Backbone interact. energy: 2.464 local terms energy: -313.602942 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -99.515 Dist. restrs. and SS energy: -216.000 (S_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: 95 Temperature: 1.150000 Total energy: -1237.967697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.967697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.567697 (E_RNA) where: Base-Base interactions energy: -695.770 where: short stacking energy: -294.285 Base-Backbone interact. energy: 2.162 local terms energy: -322.959782 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -94.122 Dist. restrs. and SS energy: -221.400 (S_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: 95 Temperature: 1.200000 Total energy: -1235.417770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.417770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.817770 (E_RNA) where: Base-Base interactions energy: -681.590 where: short stacking energy: -292.906 Base-Backbone interact. energy: -1.950 local terms energy: -332.277734 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1232.701720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.901720 (E_RNA) where: Base-Base interactions energy: -701.578 where: short stacking energy: -296.853 Base-Backbone interact. energy: -1.557 local terms energy: -311.766995 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -84.854 Dist. restrs. and SS energy: -217.800 (S_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: 95 Temperature: 1.300000 Total energy: -1152.469483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.469483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.269483 (E_RNA) where: Base-Base interactions energy: -661.632 where: short stacking energy: -267.278 Base-Backbone interact. energy: 1.395 local terms energy: -269.032571 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1159.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.239186 (E_RNA) where: Base-Base interactions energy: -663.061 where: short stacking energy: -277.018 Base-Backbone interact. energy: -1.185 local terms energy: -280.993291 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: -214.200 (S_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: 96 Temperature: 0.900000 Total energy: -1433.520692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.520692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.120692 (E_RNA) where: Base-Base interactions energy: -831.919 where: short stacking energy: -355.583 Base-Backbone interact. energy: -1.636 local terms energy: -378.565222 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -109.985 Dist. restrs. and SS energy: -221.400 (S_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: 96 Temperature: 0.950000 Total energy: -1390.420972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.420972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.820972 (E_RNA) where: Base-Base interactions energy: -808.775 where: short stacking energy: -339.855 Base-Backbone interact. energy: -4.743 local terms energy: -357.303056 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -99.330 Dist. restrs. and SS energy: -219.600 (S_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: 96 Temperature: 1.000000 Total energy: -1405.089611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.089611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.289611 (E_RNA) where: Base-Base interactions energy: -823.181 where: short stacking energy: -357.399 Base-Backbone interact. energy: -2.815 local terms energy: -361.294115 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -79.483 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -102.237 Dist. restrs. and SS energy: -217.800 (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: 96 Temperature: 1.050000 Total energy: -1336.478903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.478903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.478903 (E_RNA) where: Base-Base interactions energy: -773.790 where: short stacking energy: -330.728 Base-Backbone interact. energy: -0.496 local terms energy: -346.193294 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -106.196 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1320.595664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.595664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.395664 (E_RNA) where: Base-Base interactions energy: -763.642 where: short stacking energy: -332.416 Base-Backbone interact. energy: -1.892 local terms energy: -331.861182 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -88.818 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1262.429862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.429862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.229862 (E_RNA) where: Base-Base interactions energy: -734.366 where: short stacking energy: -315.685 Base-Backbone interact. energy: -0.857 local terms energy: -304.006905 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: -223.200 (S_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: 96 Temperature: 1.200000 Total energy: -1264.952899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.952899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.552899 (E_RNA) where: Base-Base interactions energy: -742.853 where: short stacking energy: -312.196 Base-Backbone interact. energy: -2.738 local terms energy: -297.962093 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: -221.400 (S_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: 96 Temperature: 1.250000 Total energy: -1238.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.762547 (E_RNA) where: Base-Base interactions energy: -704.603 where: short stacking energy: -286.675 Base-Backbone interact. energy: -1.002 local terms energy: -315.157811 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -82.769 Dist. restrs. and SS energy: -217.800 (S_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: 96 Temperature: 1.300000 Total energy: -1159.375534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.375534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.975534 (E_RNA) where: Base-Base interactions energy: -633.428 where: short stacking energy: -265.258 Base-Backbone interact. energy: -0.521 local terms energy: -304.026335 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: -221.400 (S_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: 96 Temperature: 1.350000 Total energy: -1121.437191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.437191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.437191 (E_RNA) where: Base-Base interactions energy: -615.557 where: short stacking energy: -256.149 Base-Backbone interact. energy: 0.386 local terms energy: -290.266370 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1420.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.541103 (E_RNA) where: Base-Base interactions energy: -840.554 where: short stacking energy: -364.176 Base-Backbone interact. energy: -0.920 local terms energy: -358.067154 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -107.571 Dist. restrs. and SS energy: -221.400 (S_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: 97 Temperature: 0.950000 Total energy: -1414.773424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.373424 (E_RNA) where: Base-Base interactions energy: -835.346 where: short stacking energy: -351.078 Base-Backbone interact. energy: -0.819 local terms energy: -357.208452 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -108.225 Dist. restrs. and SS energy: -221.400 (S_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: 97 Temperature: 1.000000 Total energy: -1377.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.355403 (E_RNA) where: Base-Base interactions energy: -792.570 where: short stacking energy: -352.299 Base-Backbone interact. energy: -1.315 local terms energy: -364.470093 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -52.253 tors. eta vs tors. theta energy: -102.097 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1341.303257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.303257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.703257 (E_RNA) where: Base-Base interactions energy: -774.559 where: short stacking energy: -327.113 Base-Backbone interact. energy: -1.196 local terms energy: -345.948968 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -95.448 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1340.763708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.763708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.363708 (E_RNA) where: Base-Base interactions energy: -769.206 where: short stacking energy: -323.748 Base-Backbone interact. energy: -1.094 local terms energy: -349.063378 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -98.189 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1283.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.615116 (E_RNA) where: Base-Base interactions energy: -739.845 where: short stacking energy: -320.272 Base-Backbone interact. energy: -1.605 local terms energy: -324.164945 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -98.387 Dist. restrs. and SS energy: -217.800 (S_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: 97 Temperature: 1.200000 Total energy: -1218.627645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.627645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.227645 (E_RNA) where: Base-Base interactions energy: -703.777 where: short stacking energy: -300.816 Base-Backbone interact. energy: -1.200 local terms energy: -292.250756 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: -221.400 (S_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: 97 Temperature: 1.250000 Total energy: -1192.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.084518 (E_RNA) where: Base-Base interactions energy: -661.781 where: short stacking energy: -293.281 Base-Backbone interact. energy: 0.419 local terms energy: -316.722879 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1180.581210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.581210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.781210 (E_RNA) where: Base-Base interactions energy: -679.383 where: short stacking energy: -274.523 Base-Backbone interact. energy: 1.368 local terms energy: -284.766310 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: -217.800 (S_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: 97 Temperature: 1.350000 Total energy: -1143.905772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.905772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.505772 (E_RNA) where: Base-Base interactions energy: -633.488 where: short stacking energy: -263.013 Base-Backbone interact. energy: -0.609 local terms energy: -288.408414 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: -221.400 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1438.870877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.870877 (E_RNA) where: Base-Base interactions energy: -846.659 where: short stacking energy: -360.912 Base-Backbone interact. energy: -1.785 local terms energy: -374.426776 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -104.684 Dist. restrs. and SS energy: -216.000 (S_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: 98 Temperature: 0.950000 Total energy: -1408.750564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.750564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.150564 (E_RNA) where: Base-Base interactions energy: -816.701 where: short stacking energy: -358.887 Base-Backbone interact. energy: -1.853 local terms energy: -370.597055 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -76.716 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -111.718 Dist. restrs. and SS energy: -219.600 (S_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: 98 Temperature: 1.000000 Total energy: -1367.723347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.723347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.923347 (E_RNA) where: Base-Base interactions energy: -788.387 where: short stacking energy: -354.973 Base-Backbone interact. energy: -0.482 local terms energy: -361.054207 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -77.644 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -104.901 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1350.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.774495 (E_RNA) where: Base-Base interactions energy: -791.124 where: short stacking energy: -332.212 Base-Backbone interact. energy: -2.469 local terms energy: -335.181877 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -71.811 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -97.505 Dist. restrs. and SS energy: -221.400 (S_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: 98 Temperature: 1.100000 Total energy: -1339.696417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.696417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.096417 (E_RNA) where: Base-Base interactions energy: -769.020 where: short stacking energy: -332.003 Base-Backbone interact. energy: -0.630 local terms energy: -350.446199 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -72.825 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -104.462 Dist. restrs. and SS energy: -219.600 (S_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: 98 Temperature: 1.150000 Total energy: -1279.995935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.995935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.595935 (E_RNA) where: Base-Base interactions energy: -737.455 where: short stacking energy: -323.747 Base-Backbone interact. energy: -1.244 local terms energy: -319.897376 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -83.141 Dist. restrs. and SS energy: -221.400 (S_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: 98 Temperature: 1.200000 Total energy: -1218.655775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.655775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.055775 (E_RNA) where: Base-Base interactions energy: -683.402 where: short stacking energy: -291.516 Base-Backbone interact. energy: -1.477 local terms energy: -314.177008 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -82.835 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1197.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.625002 (E_RNA) where: Base-Base interactions energy: -701.420 where: short stacking energy: -288.426 Base-Backbone interact. energy: -0.679 local terms energy: -282.526122 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: -212.400 (S_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: 98 Temperature: 1.300000 Total energy: -1156.907580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.907580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.707580 (E_RNA) where: Base-Base interactions energy: -667.652 where: short stacking energy: -278.981 Base-Backbone interact. energy: -1.245 local terms energy: -282.810404 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: -205.200 (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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1155.431157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.431157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.431157 (E_RNA) where: Base-Base interactions energy: -643.626 where: short stacking energy: -255.762 Base-Backbone interact. energy: 0.912 local terms energy: -296.718125 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1429.478948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.478948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.078948 (E_RNA) where: Base-Base interactions energy: -846.344 where: short stacking energy: -349.628 Base-Backbone interact. energy: -1.349 local terms energy: -360.386589 where: bonds (distance) C4'-P energy: -65.169 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -77.289 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -104.618 Dist. restrs. and SS energy: -221.400 (S_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: 99 Temperature: 0.950000 Total energy: -1380.059622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.059622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.859622 (E_RNA) where: Base-Base interactions energy: -793.927 where: short stacking energy: -341.793 Base-Backbone interact. energy: -3.419 local terms energy: -359.512988 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -69.955 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -98.591 Dist. restrs. and SS energy: -223.200 (S_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: 99 Temperature: 1.000000 Total energy: -1375.419312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.419312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.219312 (E_RNA) where: Base-Base interactions energy: -805.871 where: short stacking energy: -342.559 Base-Backbone interact. energy: -1.780 local terms energy: -344.568092 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -103.583 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1382.418863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.418863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.818863 (E_RNA) where: Base-Base interactions energy: -808.812 where: short stacking energy: -358.693 Base-Backbone interact. energy: 1.176 local terms energy: -355.182423 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -110.971 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1334.135797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.135797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.735797 (E_RNA) where: Base-Base interactions energy: -777.805 where: short stacking energy: -322.803 Base-Backbone interact. energy: -0.924 local terms energy: -334.006639 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -92.539 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1255.411337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.411337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.411337 (E_RNA) where: Base-Base interactions energy: -717.927 where: short stacking energy: -302.725 Base-Backbone interact. energy: -0.225 local terms energy: -321.258804 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: -216.000 (S_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: 99 Temperature: 1.200000 Total energy: -1231.373549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.373549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.773549 (E_RNA) where: Base-Base interactions energy: -708.700 where: short stacking energy: -284.490 Base-Backbone interact. energy: -0.877 local terms energy: -302.196458 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -85.511 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1194.779746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.779746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.379746 (E_RNA) where: Base-Base interactions energy: -685.396 where: short stacking energy: -297.901 Base-Backbone interact. energy: 3.854 local terms energy: -291.837848 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -84.370 Dist. restrs. and SS energy: -221.400 (S_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: 99 Temperature: 1.300000 Total energy: -1185.152632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.152632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.352632 (E_RNA) where: Base-Base interactions energy: -673.873 where: short stacking energy: -269.459 Base-Backbone interact. energy: -1.566 local terms energy: -291.913510 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -217.800 (S_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: 99 Temperature: 1.350000 Total energy: -1158.443376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.443376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.643376 (E_RNA) where: Base-Base interactions energy: -635.501 where: short stacking energy: -262.249 Base-Backbone interact. energy: -0.670 local terms energy: -304.472141 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: -217.800 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1413.490685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.490685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.090685 (E_RNA) where: Base-Base interactions energy: -840.249 where: short stacking energy: -350.389 Base-Backbone interact. energy: 1.020 local terms energy: -352.861406 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -97.837 Dist. restrs. and SS energy: -221.400 (S_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: 100 Temperature: 0.950000 Total energy: -1379.410704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.410704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.810704 (E_RNA) where: Base-Base interactions energy: -779.805 where: short stacking energy: -339.957 Base-Backbone interact. energy: -2.780 local terms energy: -377.225659 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -69.500 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -102.689 Dist. restrs. and SS energy: -219.600 (S_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: 100 Temperature: 1.000000 Total energy: -1385.126059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.126059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.526059 (E_RNA) where: Base-Base interactions energy: -792.629 where: short stacking energy: -355.919 Base-Backbone interact. energy: 0.949 local terms energy: -373.846545 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -105.548 Dist. restrs. and SS energy: -219.600 (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: 100 Temperature: 1.050000 Total energy: -1351.116487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.116487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.916487 (E_RNA) where: Base-Base interactions energy: -792.873 where: short stacking energy: -345.209 Base-Backbone interact. energy: -0.678 local terms energy: -334.366169 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -101.019 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1360.142047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.142047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.742047 (E_RNA) where: Base-Base interactions energy: -783.728 where: short stacking energy: -350.339 Base-Backbone interact. energy: -1.215 local terms energy: -353.799917 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -98.540 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1264.455753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.455753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.855753 (E_RNA) where: Base-Base interactions energy: -717.866 where: short stacking energy: -317.375 Base-Backbone interact. energy: -0.974 local terms energy: -326.015530 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: -219.600 (S_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: 100 Temperature: 1.200000 Total energy: -1203.357342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.357342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.557342 (E_RNA) where: Base-Base interactions energy: -678.145 where: short stacking energy: -296.404 Base-Backbone interact. energy: -0.488 local terms energy: -306.924386 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: -217.800 (S_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: 100 Temperature: 1.250000 Total energy: -1172.377036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.377036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.577036 (E_RNA) where: Base-Base interactions energy: -680.224 where: short stacking energy: -283.872 Base-Backbone interact. energy: 0.517 local terms energy: -274.869477 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: -217.800 (S_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: 100 Temperature: 1.300000 Total energy: -1125.810142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.810142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.010142 (E_RNA) where: Base-Base interactions energy: -654.817 where: short stacking energy: -259.181 Base-Backbone interact. energy: 3.000 local terms energy: -256.193093 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: -217.800 (S_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: 100 Temperature: 1.350000 Total energy: -1169.149541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.149541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.549541 (E_RNA) where: Base-Base interactions energy: -675.587 where: short stacking energy: -275.544 Base-Backbone interact. energy: 1.268 local terms energy: -284.230331 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: -210.600 (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: 101 Temperature: 0.900000 Total energy: -1437.652596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.652596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.452596 (E_RNA) where: Base-Base interactions energy: -842.590 where: short stacking energy: -360.995 Base-Backbone interact. energy: -2.159 local terms energy: -369.703849 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -80.073 flat angles P-C4'-P energy: -52.449 tors. eta vs tors. theta energy: -110.644 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1414.917199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.917199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.317199 (E_RNA) where: Base-Base interactions energy: -824.577 where: short stacking energy: -374.728 Base-Backbone interact. energy: -0.171 local terms energy: -370.569433 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -109.521 Dist. restrs. and SS energy: -219.600 (S_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: 101 Temperature: 1.000000 Total energy: -1372.049164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.049164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.649164 (E_RNA) where: Base-Base interactions energy: -782.447 where: short stacking energy: -352.107 Base-Backbone interact. energy: -3.223 local terms energy: -364.978537 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -104.878 Dist. restrs. and SS energy: -221.400 (S_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: 101 Temperature: 1.050000 Total energy: -1358.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.128537 (E_RNA) where: Base-Base interactions energy: -793.246 where: short stacking energy: -352.878 Base-Backbone interact. energy: -1.445 local terms energy: -349.438355 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -102.684 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1327.939521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.939521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.339521 (E_RNA) where: Base-Base interactions energy: -776.190 where: short stacking energy: -334.388 Base-Backbone interact. energy: -1.334 local terms energy: -330.815394 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: -219.600 (S_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: 101 Temperature: 1.150000 Total energy: -1298.078032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.078032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.278032 (E_RNA) where: Base-Base interactions energy: -750.794 where: short stacking energy: -326.643 Base-Backbone interact. energy: -0.657 local terms energy: -328.827594 where: bonds (distance) C4'-P energy: -65.686 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: -217.800 (S_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: 101 Temperature: 1.200000 Total energy: -1254.605319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.605319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.805319 (E_RNA) where: Base-Base interactions energy: -714.245 where: short stacking energy: -295.188 Base-Backbone interact. energy: -0.024 local terms energy: -322.536058 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -93.432 Dist. restrs. and SS energy: -217.800 (S_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: 101 Temperature: 1.250000 Total energy: -1217.109237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.109237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.909237 (E_RNA) where: Base-Base interactions energy: -692.428 where: short stacking energy: -286.545 Base-Backbone interact. energy: 0.863 local terms energy: -311.344850 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -82.297 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1169.636432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.636432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.036432 (E_RNA) where: Base-Base interactions energy: -664.596 where: short stacking energy: -279.718 Base-Backbone interact. energy: -0.348 local terms energy: -285.092246 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: -219.600 (S_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: 101 Temperature: 1.350000 Total energy: -1139.043067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.043067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.043067 (E_RNA) where: Base-Base interactions energy: -643.311 where: short stacking energy: -260.140 Base-Backbone interact. energy: -0.432 local terms energy: -279.299890 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1433.722060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.722060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.522060 (E_RNA) where: Base-Base interactions energy: -833.906 where: short stacking energy: -364.607 Base-Backbone interact. energy: -1.344 local terms energy: -375.271580 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -109.899 Dist. restrs. and SS energy: -223.200 (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: 102 Temperature: 0.950000 Total energy: -1400.224435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.224435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.824435 (E_RNA) where: Base-Base interactions energy: -822.993 where: short stacking energy: -342.778 Base-Backbone interact. energy: -2.542 local terms energy: -353.288750 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: -221.400 (S_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: 102 Temperature: 1.000000 Total energy: -1369.622160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.622160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.422160 (E_RNA) where: Base-Base interactions energy: -789.671 where: short stacking energy: -348.941 Base-Backbone interact. energy: -2.238 local terms energy: -354.512756 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -105.102 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1354.186625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.186625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.986625 (E_RNA) where: Base-Base interactions energy: -775.317 where: short stacking energy: -343.750 Base-Backbone interact. energy: -2.067 local terms energy: -353.603036 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -98.449 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1325.702957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.702957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.302957 (E_RNA) where: Base-Base interactions energy: -777.662 where: short stacking energy: -314.807 Base-Backbone interact. energy: 2.562 local terms energy: -329.203463 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -92.901 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1261.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.423799 (E_RNA) where: Base-Base interactions energy: -730.076 where: short stacking energy: -297.058 Base-Backbone interact. energy: -1.966 local terms energy: -313.382223 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -90.672 Dist. restrs. and SS energy: -216.000 (S_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: 102 Temperature: 1.200000 Total energy: -1217.669747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.669747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.869747 (E_RNA) where: Base-Base interactions energy: -704.509 where: short stacking energy: -292.006 Base-Backbone interact. energy: -0.895 local terms energy: -294.465872 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -84.806 Dist. restrs. and SS energy: -217.800 (S_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: 102 Temperature: 1.250000 Total energy: -1224.966435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.966435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.366435 (E_RNA) where: Base-Base interactions energy: -710.858 where: short stacking energy: -297.479 Base-Backbone interact. energy: -0.053 local terms energy: -294.455329 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: -219.600 (S_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: 102 Temperature: 1.300000 Total energy: -1179.742727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.742727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.942727 (E_RNA) where: Base-Base interactions energy: -654.758 where: short stacking energy: -277.569 Base-Backbone interact. energy: -0.276 local terms energy: -306.908856 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: -217.800 (S_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: 102 Temperature: 1.350000 Total energy: -1157.938875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.938875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.138875 (E_RNA) where: Base-Base interactions energy: -656.131 where: short stacking energy: -273.630 Base-Backbone interact. energy: -0.915 local terms energy: -283.092469 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1412.355033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.355033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.955033 (E_RNA) where: Base-Base interactions energy: -826.907 where: short stacking energy: -366.755 Base-Backbone interact. energy: -2.515 local terms energy: -361.532734 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -78.050 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -109.375 Dist. restrs. and SS energy: -221.400 (S_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: 103 Temperature: 0.950000 Total energy: -1400.324943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.324943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.724943 (E_RNA) where: Base-Base interactions energy: -812.293 where: short stacking energy: -341.140 Base-Backbone interact. energy: 0.777 local terms energy: -369.208511 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -99.748 Dist. restrs. and SS energy: -219.600 (S_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: 103 Temperature: 1.000000 Total energy: -1383.713363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.713363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.313363 (E_RNA) where: Base-Base interactions energy: -816.966 where: short stacking energy: -359.261 Base-Backbone interact. energy: -1.090 local terms energy: -344.256703 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -103.049 Dist. restrs. and SS energy: -221.400 (S_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: 103 Temperature: 1.050000 Total energy: -1364.382110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.382110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.982110 (E_RNA) where: Base-Base interactions energy: -794.814 where: short stacking energy: -334.821 Base-Backbone interact. energy: -1.161 local terms energy: -347.007322 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: -221.400 (S_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: 103 Temperature: 1.100000 Total energy: -1330.715968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.715968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.915968 (E_RNA) where: Base-Base interactions energy: -764.475 where: short stacking energy: -330.608 Base-Backbone interact. energy: -1.501 local terms energy: -346.939971 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -97.269 Dist. restrs. and SS energy: -217.800 (S_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: 103 Temperature: 1.150000 Total energy: -1258.424277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.424277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.824277 (E_RNA) where: Base-Base interactions energy: -711.550 where: short stacking energy: -304.972 Base-Backbone interact. energy: -1.343 local terms energy: -325.930677 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: -219.600 (S_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: 103 Temperature: 1.200000 Total energy: -1237.892356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.892356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.092356 (E_RNA) where: Base-Base interactions energy: -717.454 where: short stacking energy: -301.221 Base-Backbone interact. energy: 0.788 local terms energy: -303.426548 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -67.716 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: -217.800 (S_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: 103 Temperature: 1.250000 Total energy: -1245.940618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.940618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.340618 (E_RNA) where: Base-Base interactions energy: -723.776 where: short stacking energy: -297.129 Base-Backbone interact. energy: -0.264 local terms energy: -311.299699 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: -210.600 (S_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: 103 Temperature: 1.300000 Total energy: -1172.741527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.141527 (E_RNA) where: Base-Base interactions energy: -656.030 where: short stacking energy: -284.371 Base-Backbone interact. energy: 2.531 local terms energy: -299.642345 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -82.614 Dist. restrs. and SS energy: -219.600 (S_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: 103 Temperature: 1.350000 Total energy: -1151.481320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.481320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.881320 (E_RNA) where: Base-Base interactions energy: -646.460 where: short stacking energy: -277.653 Base-Backbone interact. energy: -0.652 local terms energy: -293.769599 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1425.817387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.817387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.417387 (E_RNA) where: Base-Base interactions energy: -838.244 where: short stacking energy: -362.954 Base-Backbone interact. energy: -0.863 local terms energy: -365.309579 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -68.119 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -107.013 Dist. restrs. and SS energy: -221.400 (S_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: -1409.470093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.470093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.070093 (E_RNA) where: Base-Base interactions energy: -820.137 where: short stacking energy: -355.097 Base-Backbone interact. energy: -2.982 local terms energy: -364.950300 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -101.804 Dist. restrs. and SS energy: -221.400 (S_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: 104 Temperature: 1.000000 Total energy: -1371.032375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.032375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.632375 (E_RNA) where: Base-Base interactions energy: -782.110 where: short stacking energy: -333.582 Base-Backbone interact. energy: -0.959 local terms energy: -366.563225 where: bonds (distance) C4'-P energy: -70.512 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -74.752 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -101.910 Dist. restrs. and SS energy: -221.400 (S_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: 104 Temperature: 1.050000 Total energy: -1364.101573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.101573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.701573 (E_RNA) where: Base-Base interactions energy: -807.507 where: short stacking energy: -343.321 Base-Backbone interact. energy: -1.815 local terms energy: -333.379534 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -99.936 Dist. restrs. and SS energy: -221.400 (S_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: 104 Temperature: 1.100000 Total energy: -1287.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.408737 (E_RNA) where: Base-Base interactions energy: -757.875 where: short stacking energy: -316.879 Base-Backbone interact. energy: -2.174 local terms energy: -307.359612 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -94.007 Dist. restrs. and SS energy: -219.600 (S_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: 104 Temperature: 1.150000 Total energy: -1292.046180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.046180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.646180 (E_RNA) where: Base-Base interactions energy: -733.074 where: short stacking energy: -313.778 Base-Backbone interact. energy: -0.122 local terms energy: -337.450429 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -95.968 Dist. restrs. and SS energy: -221.400 (S_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: 104 Temperature: 1.200000 Total energy: -1256.415789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.415789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.015789 (E_RNA) where: Base-Base interactions energy: -717.153 where: short stacking energy: -318.474 Base-Backbone interact. energy: -0.060 local terms energy: -317.802970 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -100.456 Dist. restrs. and SS energy: -221.400 (S_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: 104 Temperature: 1.250000 Total energy: -1219.962157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.962157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.162157 (E_RNA) where: Base-Base interactions energy: -692.118 where: short stacking energy: -301.096 Base-Backbone interact. energy: -0.227 local terms energy: -309.817908 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -91.190 Dist. restrs. and SS energy: -217.800 (S_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: 104 Temperature: 1.300000 Total energy: -1187.346318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.346318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.546318 (E_RNA) where: Base-Base interactions energy: -687.424 where: short stacking energy: -293.847 Base-Backbone interact. energy: -2.721 local terms energy: -279.401173 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: -217.800 (S_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: 104 Temperature: 1.350000 Total energy: -1125.264784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.264784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.064784 (E_RNA) where: Base-Base interactions energy: -644.250 where: short stacking energy: -268.474 Base-Backbone interact. energy: 11.613 local terms energy: -278.428039 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -214.200 (S_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: 105 Temperature: 0.900000 Total energy: -1438.079791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.079791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.679791 (E_RNA) where: Base-Base interactions energy: -835.858 where: short stacking energy: -356.359 Base-Backbone interact. energy: -0.816 local terms energy: -380.005513 where: bonds (distance) C4'-P energy: -72.869 bonds (distance) P-C4' energy: -69.336 flat angles C4'-P-C4' energy: -77.981 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -102.980 Dist. restrs. and SS energy: -221.400 (S_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: 105 Temperature: 0.950000 Total energy: -1389.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.311243 (E_RNA) where: Base-Base interactions energy: -804.842 where: short stacking energy: -334.973 Base-Backbone interact. energy: -0.826 local terms energy: -360.643249 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -101.012 Dist. restrs. and SS energy: -223.200 (S_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: 105 Temperature: 1.000000 Total energy: -1400.130019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.130019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.530019 (E_RNA) where: Base-Base interactions energy: -821.380 where: short stacking energy: -357.681 Base-Backbone interact. energy: -0.887 local terms energy: -358.262420 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -103.619 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1356.463125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.463125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.863125 (E_RNA) where: Base-Base interactions energy: -799.311 where: short stacking energy: -332.307 Base-Backbone interact. energy: -1.059 local terms energy: -336.492928 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -103.165 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1302.829400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.829400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.229400 (E_RNA) where: Base-Base interactions energy: -755.291 where: short stacking energy: -309.127 Base-Backbone interact. energy: 0.958 local terms energy: -328.897055 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -85.360 Dist. restrs. and SS energy: -219.600 (S_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: 105 Temperature: 1.150000 Total energy: -1278.438428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.438428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.038428 (E_RNA) where: Base-Base interactions energy: -735.968 where: short stacking energy: -307.871 Base-Backbone interact. energy: 1.167 local terms energy: -322.237407 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: -221.400 (S_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: 105 Temperature: 1.200000 Total energy: -1267.074578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.074578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.674578 (E_RNA) where: Base-Base interactions energy: -728.891 where: short stacking energy: -302.400 Base-Backbone interact. energy: -0.952 local terms energy: -315.831431 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -93.494 Dist. restrs. and SS energy: -221.400 (S_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: 105 Temperature: 1.250000 Total energy: -1176.453320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.453320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.053320 (E_RNA) where: Base-Base interactions energy: -672.580 where: short stacking energy: -286.240 Base-Backbone interact. energy: 0.978 local terms energy: -292.451514 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: -212.400 (S_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: 105 Temperature: 1.300000 Total energy: -1179.502600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.502600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.102600 (E_RNA) where: Base-Base interactions energy: -674.248 where: short stacking energy: -280.090 Base-Backbone interact. energy: 3.641 local terms energy: -287.495101 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: -221.400 (S_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: 105 Temperature: 1.350000 Total energy: -1131.387003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.387003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.387003 (E_RNA) where: Base-Base interactions energy: -660.564 where: short stacking energy: -281.118 Base-Backbone interact. energy: 0.329 local terms energy: -255.151868 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1436.731557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.731557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.331557 (E_RNA) where: Base-Base interactions energy: -834.108 where: short stacking energy: -365.410 Base-Backbone interact. energy: -1.078 local terms energy: -380.146044 where: bonds (distance) C4'-P energy: -75.348 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -108.818 Dist. restrs. and SS energy: -221.400 (S_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: 106 Temperature: 0.950000 Total energy: -1402.057337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.857337 (E_RNA) where: Base-Base interactions energy: -816.414 where: short stacking energy: -360.627 Base-Backbone interact. energy: -1.794 local terms energy: -360.649527 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -109.054 Dist. restrs. and SS energy: -223.200 (S_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: 106 Temperature: 1.000000 Total energy: -1377.930307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.930307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.530307 (E_RNA) where: Base-Base interactions energy: -803.355 where: short stacking energy: -353.214 Base-Backbone interact. energy: -1.277 local terms energy: -351.897961 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -105.867 Dist. restrs. and SS energy: -221.400 (S_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: 106 Temperature: 1.050000 Total energy: -1374.947925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.147925 (E_RNA) where: Base-Base interactions energy: -815.921 where: short stacking energy: -351.781 Base-Backbone interact. energy: -1.442 local terms energy: -339.785498 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -80.492 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -100.443 Dist. restrs. and SS energy: -217.800 (S_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: 106 Temperature: 1.100000 Total energy: -1319.006685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.006685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.606685 (E_RNA) where: Base-Base interactions energy: -768.786 where: short stacking energy: -323.018 Base-Backbone interact. energy: -0.978 local terms energy: -327.843090 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1254.716622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.716622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.716622 (E_RNA) where: Base-Base interactions energy: -721.440 where: short stacking energy: -285.022 Base-Backbone interact. energy: 3.611 local terms energy: -320.887940 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -88.334 Dist. restrs. and SS energy: -216.000 (S_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: 106 Temperature: 1.200000 Total energy: -1258.629566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.629566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.629566 (E_RNA) where: Base-Base interactions energy: -722.531 where: short stacking energy: -304.847 Base-Backbone interact. energy: -0.246 local terms energy: -319.852034 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -90.738 Dist. restrs. and SS energy: -216.000 (S_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: 106 Temperature: 1.250000 Total energy: -1200.044288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.044288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.844288 (E_RNA) where: Base-Base interactions energy: -680.179 where: short stacking energy: -284.018 Base-Backbone interact. energy: 2.382 local terms energy: -299.047071 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1198.068163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.068163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.268163 (E_RNA) where: Base-Base interactions energy: -699.362 where: short stacking energy: -308.599 Base-Backbone interact. energy: -1.205 local terms energy: -279.700909 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1138.758327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.758327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.158327 (E_RNA) where: Base-Base interactions energy: -640.860 where: short stacking energy: -268.658 Base-Backbone interact. energy: -1.283 local terms energy: -277.015053 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1448.760387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.760387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.360387 (E_RNA) where: Base-Base interactions energy: -844.711 where: short stacking energy: -378.911 Base-Backbone interact. energy: -0.449 local terms energy: -382.200475 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -68.596 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -106.159 Dist. restrs. and SS energy: -221.400 (S_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: 107 Temperature: 0.950000 Total energy: -1404.848867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.848867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.648867 (E_RNA) where: Base-Base interactions energy: -821.069 where: short stacking energy: -350.900 Base-Backbone interact. energy: -1.977 local terms energy: -358.602847 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -108.523 Dist. restrs. and SS energy: -223.200 (S_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: 107 Temperature: 1.000000 Total energy: -1383.185811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.185811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.985811 (E_RNA) where: Base-Base interactions energy: -813.180 where: short stacking energy: -359.836 Base-Backbone interact. energy: -1.859 local terms energy: -353.946958 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1362.076131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.076131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.876131 (E_RNA) where: Base-Base interactions energy: -795.977 where: short stacking energy: -337.003 Base-Backbone interact. energy: -1.314 local terms energy: -341.585497 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -103.602 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1329.368267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.368267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.768267 (E_RNA) where: Base-Base interactions energy: -771.554 where: short stacking energy: -320.591 Base-Backbone interact. energy: -1.830 local terms energy: -336.384131 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -95.043 Dist. restrs. and SS energy: -219.600 (S_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: 107 Temperature: 1.150000 Total energy: -1265.788576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.788576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.788576 (E_RNA) where: Base-Base interactions energy: -724.970 where: short stacking energy: -313.612 Base-Backbone interact. energy: -0.946 local terms energy: -323.872609 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -73.637 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: -216.000 (S_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: 107 Temperature: 1.200000 Total energy: -1267.973948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.973948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.773948 (E_RNA) where: Base-Base interactions energy: -725.869 where: short stacking energy: -304.787 Base-Backbone interact. energy: -1.307 local terms energy: -317.598050 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1189.168059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.168059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.168059 (E_RNA) where: Base-Base interactions energy: -681.696 where: short stacking energy: -284.122 Base-Backbone interact. energy: 0.765 local terms energy: -292.236513 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1168.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.087818 (E_RNA) where: Base-Base interactions energy: -680.124 where: short stacking energy: -283.689 Base-Backbone interact. energy: -0.703 local terms energy: -264.260752 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1143.346882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.346882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.546882 (E_RNA) where: Base-Base interactions energy: -633.796 where: short stacking energy: -270.043 Base-Backbone interact. energy: 0.984 local terms energy: -292.735215 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1455.263797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.263797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.863797 (E_RNA) where: Base-Base interactions energy: -857.646 where: short stacking energy: -370.207 Base-Backbone interact. energy: -1.919 local terms energy: -374.298937 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -72.874 flat angles C4'-P-C4' energy: -78.342 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -110.379 Dist. restrs. and SS energy: -221.400 (S_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: 108 Temperature: 0.950000 Total energy: -1408.048682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.048682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.448682 (E_RNA) where: Base-Base interactions energy: -815.075 where: short stacking energy: -349.900 Base-Backbone interact. energy: -2.594 local terms energy: -370.778999 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -74.855 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -110.534 Dist. restrs. and SS energy: -219.600 (S_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: 108 Temperature: 1.000000 Total energy: -1376.166867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.166867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.966867 (E_RNA) where: Base-Base interactions energy: -793.275 where: short stacking energy: -351.454 Base-Backbone interact. energy: -2.227 local terms energy: -357.464964 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -71.229 flat angles C4'-P-C4' energy: -69.816 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -105.167 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1343.445903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.445903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.045903 (E_RNA) where: Base-Base interactions energy: -800.089 where: short stacking energy: -330.517 Base-Backbone interact. energy: -0.438 local terms energy: -321.519019 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -81.979 Dist. restrs. and SS energy: -221.400 (S_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: 108 Temperature: 1.100000 Total energy: -1300.639723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.639723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.039723 (E_RNA) where: Base-Base interactions energy: -749.600 where: short stacking energy: -334.065 Base-Backbone interact. energy: 0.603 local terms energy: -332.042226 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -96.823 Dist. restrs. and SS energy: -219.600 (S_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: -1285.604638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.604638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.604638 (E_RNA) where: Base-Base interactions energy: -730.244 where: short stacking energy: -324.734 Base-Backbone interact. energy: -1.225 local terms energy: -338.135396 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -94.964 Dist. restrs. and SS energy: -216.000 (S_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: 108 Temperature: 1.200000 Total energy: -1246.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.171765 (E_RNA) where: Base-Base interactions energy: -736.783 where: short stacking energy: -306.749 Base-Backbone interact. energy: 3.462 local terms energy: -293.850460 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: -219.600 (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: 108 Temperature: 1.250000 Total energy: -1184.539527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.539527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.539527 (E_RNA) where: Base-Base interactions energy: -676.480 where: short stacking energy: -282.962 Base-Backbone interact. energy: -2.105 local terms energy: -289.954282 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1158.009953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.009953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.609953 (E_RNA) where: Base-Base interactions energy: -653.127 where: short stacking energy: -283.621 Base-Backbone interact. energy: -2.123 local terms energy: -281.360157 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -79.334 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1132.647069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.647069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.447069 (E_RNA) where: Base-Base interactions energy: -657.865 where: short stacking energy: -270.624 Base-Backbone interact. energy: -1.465 local terms energy: -259.117151 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -74.136 Dist. restrs. and SS energy: -214.200 (S_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: 109 Temperature: 0.900000 Total energy: -1430.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.726348 (E_RNA) where: Base-Base interactions energy: -830.905 where: short stacking energy: -373.332 Base-Backbone interact. energy: -2.377 local terms energy: -377.444935 where: bonds (distance) C4'-P energy: -66.316 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -76.408 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1416.871022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.871022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.471022 (E_RNA) where: Base-Base interactions energy: -831.243 where: short stacking energy: -361.008 Base-Backbone interact. energy: -0.694 local terms energy: -363.534479 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -109.651 Dist. restrs. and SS energy: -221.400 (S_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: 109 Temperature: 1.000000 Total energy: -1353.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.209236 (E_RNA) where: Base-Base interactions energy: -792.992 where: short stacking energy: -343.017 Base-Backbone interact. energy: -3.977 local terms energy: -337.240118 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -99.253 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1362.765544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.765544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.765544 (E_RNA) where: Base-Base interactions energy: -803.408 where: short stacking energy: -341.556 Base-Backbone interact. energy: -1.132 local terms energy: -342.225757 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1276.605340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.605340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.005340 (E_RNA) where: Base-Base interactions energy: -747.846 where: short stacking energy: -319.949 Base-Backbone interact. energy: -0.619 local terms energy: -308.540549 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -85.398 Dist. restrs. and SS energy: -219.600 (S_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: -1265.441093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.441093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.441093 (E_RNA) where: Base-Base interactions energy: -748.813 where: short stacking energy: -318.255 Base-Backbone interact. energy: -1.311 local terms energy: -299.316872 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: -216.000 (S_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: 109 Temperature: 1.200000 Total energy: -1233.616801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.616801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.416801 (E_RNA) where: Base-Base interactions energy: -723.274 where: short stacking energy: -289.640 Base-Backbone interact. energy: 4.080 local terms energy: -300.222855 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1184.631430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.631430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.231430 (E_RNA) where: Base-Base interactions energy: -675.015 where: short stacking energy: -293.705 Base-Backbone interact. energy: 0.544 local terms energy: -288.760348 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: -221.400 (S_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: 109 Temperature: 1.300000 Total energy: -1183.518163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.518163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.118163 (E_RNA) where: Base-Base interactions energy: -686.060 where: short stacking energy: -289.561 Base-Backbone interact. energy: -1.872 local terms energy: -274.186293 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1164.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.884762 (E_RNA) where: Base-Base interactions energy: -652.868 where: short stacking energy: -270.169 Base-Backbone interact. energy: -1.246 local terms energy: -292.771430 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -78.780 Dist. restrs. and SS energy: -217.800 (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: 110 Temperature: 0.900000 Total energy: -1447.295175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.295175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.895175 (E_RNA) where: Base-Base interactions energy: -848.063 where: short stacking energy: -364.564 Base-Backbone interact. energy: -0.001 local terms energy: -377.831468 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -113.063 Dist. restrs. and SS energy: -221.400 (S_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: 110 Temperature: 0.950000 Total energy: -1433.027807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.027807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.827807 (E_RNA) where: Base-Base interactions energy: -840.923 where: short stacking energy: -366.208 Base-Backbone interact. energy: -1.634 local terms energy: -367.270909 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -74.393 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -109.374 Dist. restrs. and SS energy: -223.200 (S_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: 110 Temperature: 1.000000 Total energy: -1375.280271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.280271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.680271 (E_RNA) where: Base-Base interactions energy: -810.838 where: short stacking energy: -347.846 Base-Backbone interact. energy: -1.795 local terms energy: -343.047762 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -95.891 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1351.751307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.751307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.351307 (E_RNA) where: Base-Base interactions energy: -805.716 where: short stacking energy: -343.932 Base-Backbone interact. energy: 0.317 local terms energy: -324.952613 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -97.402 Dist. restrs. and SS energy: -221.400 (S_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: 110 Temperature: 1.100000 Total energy: -1296.988888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.988888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.188888 (E_RNA) where: Base-Base interactions energy: -763.972 where: short stacking energy: -333.636 Base-Backbone interact. energy: -1.105 local terms energy: -314.112425 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -90.782 Dist. restrs. and SS energy: -217.800 (S_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: 110 Temperature: 1.150000 Total energy: -1286.185298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.185298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.985298 (E_RNA) where: Base-Base interactions energy: -743.270 where: short stacking energy: -310.427 Base-Backbone interact. energy: -2.090 local terms energy: -317.625477 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -73.447 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: -223.200 (S_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: 110 Temperature: 1.200000 Total energy: -1241.000971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.000971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.200971 (E_RNA) where: Base-Base interactions energy: -698.257 where: short stacking energy: -289.070 Base-Backbone interact. energy: 0.638 local terms energy: -325.582465 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -85.821 Dist. restrs. and SS energy: -217.800 (S_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: 110 Temperature: 1.250000 Total energy: -1179.544728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.544728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.344728 (E_RNA) where: Base-Base interactions energy: -656.488 where: short stacking energy: -282.894 Base-Backbone interact. energy: -0.591 local terms energy: -308.266220 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1168.555711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.555711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.355711 (E_RNA) where: Base-Base interactions energy: -661.929 where: short stacking energy: -268.036 Base-Backbone interact. energy: -0.220 local terms energy: -292.207249 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1138.682980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.682980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.882980 (E_RNA) where: Base-Base interactions energy: -664.242 where: short stacking energy: -270.622 Base-Backbone interact. energy: 0.986 local terms energy: -257.626999 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: -217.800 (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: 111 Temperature: 0.900000 Total energy: -1436.181460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.181460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.581460 (E_RNA) where: Base-Base interactions energy: -830.132 where: short stacking energy: -360.499 Base-Backbone interact. energy: -3.700 local terms energy: -382.749562 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -72.942 flat angles C4'-P-C4' energy: -77.621 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1429.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.499831 (E_RNA) where: Base-Base interactions energy: -829.591 where: short stacking energy: -368.167 Base-Backbone interact. energy: -2.212 local terms energy: -377.697070 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -67.041 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -56.659 tors. eta vs tors. theta energy: -113.008 Dist. restrs. and SS energy: -219.600 (S_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: 111 Temperature: 1.000000 Total energy: -1375.346390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.346390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.146390 (E_RNA) where: Base-Base interactions energy: -792.587 where: short stacking energy: -334.881 Base-Backbone interact. energy: -1.037 local terms energy: -358.522741 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -74.951 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -102.162 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1355.526442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.526442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.126442 (E_RNA) where: Base-Base interactions energy: -797.125 where: short stacking energy: -339.694 Base-Backbone interact. energy: -1.524 local terms energy: -335.476804 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -94.417 Dist. restrs. and SS energy: -221.400 (S_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: 111 Temperature: 1.100000 Total energy: -1300.524782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.524782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.124782 (E_RNA) where: Base-Base interactions energy: -730.955 where: short stacking energy: -320.458 Base-Backbone interact. energy: -2.252 local terms energy: -345.917899 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -101.581 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1243.396483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.396483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.996483 (E_RNA) where: Base-Base interactions energy: -695.864 where: short stacking energy: -282.189 Base-Backbone interact. energy: -1.860 local terms energy: -324.272467 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: -221.400 (S_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: 111 Temperature: 1.200000 Total energy: -1218.295755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.295755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.495755 (E_RNA) where: Base-Base interactions energy: -693.266 where: short stacking energy: -302.088 Base-Backbone interact. energy: -0.259 local terms energy: -306.971145 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: -217.800 (S_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: 111 Temperature: 1.250000 Total energy: -1173.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.404929 (E_RNA) where: Base-Base interactions energy: -678.573 where: short stacking energy: -279.316 Base-Backbone interact. energy: -0.951 local terms energy: -273.880845 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: -219.600 (S_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: -1187.493558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.493558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.693558 (E_RNA) where: Base-Base interactions energy: -671.376 where: short stacking energy: -290.877 Base-Backbone interact. energy: -1.378 local terms energy: -296.939795 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: -217.800 (S_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: 111 Temperature: 1.350000 Total energy: -1116.088643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.088643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.488643 (E_RNA) where: Base-Base interactions energy: -637.011 where: short stacking energy: -258.256 Base-Backbone interact. energy: -1.124 local terms energy: -258.353651 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1433.548516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.548516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.948516 (E_RNA) where: Base-Base interactions energy: -840.058 where: short stacking energy: -358.292 Base-Backbone interact. energy: -0.986 local terms energy: -372.903628 where: bonds (distance) C4'-P energy: -71.254 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -79.551 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -107.228 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1408.240740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.240740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.840740 (E_RNA) where: Base-Base interactions energy: -830.608 where: short stacking energy: -366.091 Base-Backbone interact. energy: -1.099 local terms energy: -355.134443 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -109.495 Dist. restrs. and SS energy: -221.400 (S_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: 112 Temperature: 1.000000 Total energy: -1384.237553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.237553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.437553 (E_RNA) where: Base-Base interactions energy: -802.732 where: short stacking energy: -364.231 Base-Backbone interact. energy: -0.810 local terms energy: -362.895720 where: bonds (distance) C4'-P energy: -69.471 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -76.839 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: -217.800 (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: 112 Temperature: 1.050000 Total energy: -1361.023203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.023203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.623203 (E_RNA) where: Base-Base interactions energy: -803.242 where: short stacking energy: -328.095 Base-Backbone interact. energy: -1.553 local terms energy: -334.828001 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: -221.400 (S_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: 112 Temperature: 1.100000 Total energy: -1313.779079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.779079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.979079 (E_RNA) where: Base-Base interactions energy: -764.984 where: short stacking energy: -345.744 Base-Backbone interact. energy: -0.295 local terms energy: -330.700132 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -95.527 Dist. restrs. and SS energy: -217.800 (S_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: -1249.951189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.951189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.151189 (E_RNA) where: Base-Base interactions energy: -721.959 where: short stacking energy: -313.133 Base-Backbone interact. energy: -0.155 local terms energy: -310.036310 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: -217.800 (S_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: 112 Temperature: 1.200000 Total energy: -1225.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.556743 (E_RNA) where: Base-Base interactions energy: -688.033 where: short stacking energy: -306.278 Base-Backbone interact. energy: -0.766 local terms energy: -315.757783 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: -221.400 (S_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: 112 Temperature: 1.250000 Total energy: -1175.881330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.881330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.481330 (E_RNA) where: Base-Base interactions energy: -680.244 where: short stacking energy: -282.939 Base-Backbone interact. energy: -0.781 local terms energy: -273.456110 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -80.781 Dist. restrs. and SS energy: -221.400 (S_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: 112 Temperature: 1.300000 Total energy: -1203.250098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.250098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.450098 (E_RNA) where: Base-Base interactions energy: -692.118 where: short stacking energy: -295.871 Base-Backbone interact. energy: -0.937 local terms energy: -292.395797 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: -217.800 (S_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: 112 Temperature: 1.350000 Total energy: -1161.138569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.138569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.738569 (E_RNA) where: Base-Base interactions energy: -653.388 where: short stacking energy: -269.607 Base-Backbone interact. energy: -1.105 local terms energy: -285.245109 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1388.100835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.100835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.900835 (E_RNA) where: Base-Base interactions energy: -792.409 where: short stacking energy: -343.394 Base-Backbone interact. energy: -0.445 local terms energy: -372.046477 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -82.094 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -101.490 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1428.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.973737 (E_RNA) where: Base-Base interactions energy: -825.898 where: short stacking energy: -367.601 Base-Backbone interact. energy: -2.488 local terms energy: -382.588350 where: bonds (distance) C4'-P energy: -73.497 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -77.899 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: -217.800 (S_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: 113 Temperature: 1.000000 Total energy: -1370.700507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.700507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.500507 (E_RNA) where: Base-Base interactions energy: -782.614 where: short stacking energy: -335.820 Base-Backbone interact. energy: -2.380 local terms energy: -362.507168 where: bonds (distance) C4'-P energy: -71.267 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -81.290 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -98.199 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1335.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.045843 (E_RNA) where: Base-Base interactions energy: -788.240 where: short stacking energy: -333.357 Base-Backbone interact. energy: -0.798 local terms energy: -327.007892 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -71.717 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -93.134 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1294.203244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.203244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.203244 (E_RNA) where: Base-Base interactions energy: -751.829 where: short stacking energy: -329.335 Base-Backbone interact. energy: -0.998 local terms energy: -325.375695 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -88.750 Dist. restrs. and SS energy: -216.000 (S_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: -1290.207639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.207639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.007639 (E_RNA) where: Base-Base interactions energy: -732.647 where: short stacking energy: -302.481 Base-Backbone interact. energy: -1.127 local terms energy: -342.233120 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -93.391 Dist. restrs. and SS energy: -214.200 (S_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: 113 Temperature: 1.200000 Total energy: -1230.057529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.057529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.857529 (E_RNA) where: Base-Base interactions energy: -705.323 where: short stacking energy: -295.509 Base-Backbone interact. energy: -1.488 local terms energy: -300.046577 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -85.930 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1236.458684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.458684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.658684 (E_RNA) where: Base-Base interactions energy: -727.446 where: short stacking energy: -305.790 Base-Backbone interact. energy: -1.295 local terms energy: -289.917736 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: -217.800 (S_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: 113 Temperature: 1.300000 Total energy: -1157.479138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.479138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.079138 (E_RNA) where: Base-Base interactions energy: -634.608 where: short stacking energy: -266.447 Base-Backbone interact. energy: 2.513 local terms energy: -303.984373 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -83.427 Dist. restrs. and SS energy: -221.400 (S_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: 113 Temperature: 1.350000 Total energy: -1137.515300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.515300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.915300 (E_RNA) where: Base-Base interactions energy: -654.476 where: short stacking energy: -266.917 Base-Backbone interact. energy: -0.443 local terms energy: -262.996180 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1443.761123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.761123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.361123 (E_RNA) where: Base-Base interactions energy: -849.547 where: short stacking energy: -370.223 Base-Backbone interact. energy: -1.589 local terms energy: -371.225231 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -113.858 Dist. restrs. and SS energy: -221.400 (S_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: 114 Temperature: 0.950000 Total energy: -1383.633235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.633235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.033235 (E_RNA) where: Base-Base interactions energy: -793.028 where: short stacking energy: -325.150 Base-Backbone interact. energy: -1.547 local terms energy: -369.458283 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -103.753 Dist. restrs. and SS energy: -219.600 (S_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: 114 Temperature: 1.000000 Total energy: -1376.021474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.021474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.421474 (E_RNA) where: Base-Base interactions energy: -819.923 where: short stacking energy: -326.251 Base-Backbone interact. energy: 1.665 local terms energy: -338.163725 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -97.438 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1339.865991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.865991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.465991 (E_RNA) where: Base-Base interactions energy: -781.630 where: short stacking energy: -326.488 Base-Backbone interact. energy: -2.305 local terms energy: -334.531068 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -99.088 Dist. restrs. and SS energy: -221.400 (S_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: 114 Temperature: 1.100000 Total energy: -1316.941998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.941998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.341998 (E_RNA) where: Base-Base interactions energy: -743.336 where: short stacking energy: -318.916 Base-Backbone interact. energy: -1.410 local terms energy: -352.596740 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: -219.600 (S_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: -1285.657517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.657517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.657517 (E_RNA) where: Base-Base interactions energy: -746.320 where: short stacking energy: -328.150 Base-Backbone interact. energy: -3.220 local terms energy: -320.117646 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -90.719 Dist. restrs. and SS energy: -216.000 (S_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: 114 Temperature: 1.200000 Total energy: -1237.938561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.938561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.138561 (E_RNA) where: Base-Base interactions energy: -739.304 where: short stacking energy: -307.605 Base-Backbone interact. energy: -0.813 local terms energy: -280.021743 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -95.883 Dist. restrs. and SS energy: -217.800 (S_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: 114 Temperature: 1.250000 Total energy: -1217.326463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.326463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.126463 (E_RNA) where: Base-Base interactions energy: -680.036 where: short stacking energy: -281.048 Base-Backbone interact. energy: -1.507 local terms energy: -312.583146 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1185.079461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.079461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.479461 (E_RNA) where: Base-Base interactions energy: -665.712 where: short stacking energy: -276.511 Base-Backbone interact. energy: -0.351 local terms energy: -299.415571 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1138.325000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.325000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.525000 (E_RNA) where: Base-Base interactions energy: -637.422 where: short stacking energy: -260.907 Base-Backbone interact. energy: -1.110 local terms energy: -281.993402 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1441.559024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.559024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.159024 (E_RNA) where: Base-Base interactions energy: -840.126 where: short stacking energy: -370.240 Base-Backbone interact. energy: -2.393 local terms energy: -377.640758 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -107.254 Dist. restrs. and SS energy: -221.400 (S_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: -1403.194509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.194509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.394509 (E_RNA) where: Base-Base interactions energy: -831.395 where: short stacking energy: -345.898 Base-Backbone interact. energy: -1.153 local terms energy: -352.845767 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -75.969 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -101.357 Dist. restrs. and SS energy: -217.800 (S_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: 115 Temperature: 1.000000 Total energy: -1384.145939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.145939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.145939 (E_RNA) where: Base-Base interactions energy: -808.110 where: short stacking energy: -347.055 Base-Backbone interact. energy: -1.957 local terms energy: -358.078606 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -99.436 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1343.233220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.233220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.033220 (E_RNA) where: Base-Base interactions energy: -772.365 where: short stacking energy: -329.825 Base-Backbone interact. energy: -0.492 local terms energy: -347.176142 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -99.108 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1276.724905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.724905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.324905 (E_RNA) where: Base-Base interactions energy: -736.625 where: short stacking energy: -308.193 Base-Backbone interact. energy: -0.156 local terms energy: -318.544346 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -66.990 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -84.138 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1272.671446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.671446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.071446 (E_RNA) where: Base-Base interactions energy: -731.233 where: short stacking energy: -302.944 Base-Backbone interact. energy: -0.792 local terms energy: -321.046535 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: -219.600 (S_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: 115 Temperature: 1.200000 Total energy: -1263.864318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.864318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.664318 (E_RNA) where: Base-Base interactions energy: -737.293 where: short stacking energy: -301.917 Base-Backbone interact. energy: -2.601 local terms energy: -300.770977 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -89.110 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1201.032657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.032657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.032657 (E_RNA) where: Base-Base interactions energy: -687.421 where: short stacking energy: -283.971 Base-Backbone interact. energy: -1.488 local terms energy: -296.123482 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1204.460266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.460266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.660266 (E_RNA) where: Base-Base interactions energy: -685.448 where: short stacking energy: -298.378 Base-Backbone interact. energy: 2.192 local terms energy: -303.403967 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1134.826651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.826651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.226651 (E_RNA) where: Base-Base interactions energy: -656.291 where: short stacking energy: -280.752 Base-Backbone interact. energy: 0.252 local terms energy: -268.187562 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -65.542 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1442.398751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.398751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.198751 (E_RNA) where: Base-Base interactions energy: -852.427 where: short stacking energy: -349.459 Base-Backbone interact. energy: -0.996 local terms energy: -365.776302 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -76.693 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -106.527 Dist. restrs. and SS energy: -223.200 (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: 116 Temperature: 0.950000 Total energy: -1390.775281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.775281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.175281 (E_RNA) where: Base-Base interactions energy: -813.969 where: short stacking energy: -344.165 Base-Backbone interact. energy: -4.044 local terms energy: -353.162607 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -100.637 Dist. restrs. and SS energy: -219.600 (S_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: 116 Temperature: 1.000000 Total energy: -1396.081322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.081322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.681322 (E_RNA) where: Base-Base interactions energy: -812.727 where: short stacking energy: -351.533 Base-Backbone interact. energy: -1.301 local terms energy: -360.653359 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -82.619 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -105.095 Dist. restrs. and SS energy: -221.400 (S_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: 116 Temperature: 1.050000 Total energy: -1369.940352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.940352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.340352 (E_RNA) where: Base-Base interactions energy: -806.579 where: short stacking energy: -353.596 Base-Backbone interact. energy: -2.035 local terms energy: -341.726353 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -69.393 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -104.433 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1294.449000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.449000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.049000 (E_RNA) where: Base-Base interactions energy: -752.077 where: short stacking energy: -313.133 Base-Backbone interact. energy: -0.800 local terms energy: -320.172686 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -92.395 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1237.937031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.937031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.737031 (E_RNA) where: Base-Base interactions energy: -706.369 where: short stacking energy: -297.064 Base-Backbone interact. energy: 7.554 local terms energy: -324.922568 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: -214.200 (S_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: 116 Temperature: 1.200000 Total energy: -1232.799261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.599261 (E_RNA) where: Base-Base interactions energy: -703.993 where: short stacking energy: -315.924 Base-Backbone interact. energy: -0.430 local terms energy: -314.176347 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1193.843828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.843828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.643828 (E_RNA) where: Base-Base interactions energy: -697.487 where: short stacking energy: -302.539 Base-Backbone interact. energy: -0.490 local terms energy: -281.666856 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1168.705679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.705679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.105679 (E_RNA) where: Base-Base interactions energy: -654.576 where: short stacking energy: -271.044 Base-Backbone interact. energy: -1.226 local terms energy: -293.303343 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -67.351 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -219.600 (S_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: 116 Temperature: 1.350000 Total energy: -1145.773212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.373212 (E_RNA) where: Base-Base interactions energy: -649.967 where: short stacking energy: -270.674 Base-Backbone interact. energy: -1.572 local terms energy: -272.834755 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1446.898248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.898248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.698248 (E_RNA) where: Base-Base interactions energy: -856.764 where: short stacking energy: -383.749 Base-Backbone interact. energy: -1.715 local terms energy: -365.218329 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -111.618 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1408.944139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.944139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.544139 (E_RNA) where: Base-Base interactions energy: -827.356 where: short stacking energy: -361.581 Base-Backbone interact. energy: 0.962 local terms energy: -361.150757 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -112.985 Dist. restrs. and SS energy: -221.400 (S_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: 117 Temperature: 1.000000 Total energy: -1386.602719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.602719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.802719 (E_RNA) where: Base-Base interactions energy: -807.499 where: short stacking energy: -344.317 Base-Backbone interact. energy: -1.973 local terms energy: -359.331043 where: bonds (distance) C4'-P energy: -71.248 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -101.822 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1332.148693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.748693 (E_RNA) where: Base-Base interactions energy: -769.716 where: short stacking energy: -333.791 Base-Backbone interact. energy: -1.559 local terms energy: -339.474538 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: -221.400 (S_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: 117 Temperature: 1.100000 Total energy: -1306.411060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.411060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.811060 (E_RNA) where: Base-Base interactions energy: -764.555 where: short stacking energy: -322.067 Base-Backbone interact. energy: -1.381 local terms energy: -320.874968 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -101.575 Dist. restrs. and SS energy: -219.600 (S_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: 117 Temperature: 1.150000 Total energy: -1256.248750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.248750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.048750 (E_RNA) where: Base-Base interactions energy: -712.478 where: short stacking energy: -311.545 Base-Backbone interact. energy: -0.625 local terms energy: -328.946108 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -71.963 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: -214.200 (S_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: 117 Temperature: 1.200000 Total energy: -1231.718328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.718328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.518328 (E_RNA) where: Base-Base interactions energy: -700.062 where: short stacking energy: -289.501 Base-Backbone interact. energy: -1.359 local terms energy: -316.097513 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -87.105 Dist. restrs. and SS energy: -214.200 (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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1224.869710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.669710 (E_RNA) where: Base-Base interactions energy: -711.499 where: short stacking energy: -298.974 Base-Backbone interact. energy: -0.891 local terms energy: -298.279424 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1206.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.732756 (E_RNA) where: Base-Base interactions energy: -684.367 where: short stacking energy: -280.519 Base-Backbone interact. energy: -1.413 local terms energy: -298.953076 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -75.182 Dist. restrs. and SS energy: -221.400 (S_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: 117 Temperature: 1.350000 Total energy: -1104.209936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.209936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.009936 (E_RNA) where: Base-Base interactions energy: -639.461 where: short stacking energy: -269.378 Base-Backbone interact. energy: -0.698 local terms energy: -249.851153 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -214.200 (S_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: 118 Temperature: 0.900000 Total energy: -1440.206843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.206843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.406843 (E_RNA) where: Base-Base interactions energy: -846.591 where: short stacking energy: -356.932 Base-Backbone interact. energy: -1.948 local terms energy: -373.867624 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -105.315 Dist. restrs. and SS energy: -217.800 (S_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: 118 Temperature: 0.950000 Total energy: -1409.465708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.465708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.865708 (E_RNA) where: Base-Base interactions energy: -827.591 where: short stacking energy: -344.832 Base-Backbone interact. energy: -1.325 local terms energy: -360.949547 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -106.652 Dist. restrs. and SS energy: -219.600 (S_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: 118 Temperature: 1.000000 Total energy: -1385.548662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.548662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.948662 (E_RNA) where: Base-Base interactions energy: -819.700 where: short stacking energy: -350.896 Base-Backbone interact. energy: -0.252 local terms energy: -345.996523 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -105.638 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1360.934861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.934861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.334861 (E_RNA) where: Base-Base interactions energy: -792.343 where: short stacking energy: -346.762 Base-Backbone interact. energy: 1.054 local terms energy: -350.046084 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -102.591 Dist. restrs. and SS energy: -219.600 (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: 118 Temperature: 1.100000 Total energy: -1278.140128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.140128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.340128 (E_RNA) where: Base-Base interactions energy: -707.956 where: short stacking energy: -303.602 Base-Backbone interact. energy: -1.335 local terms energy: -351.049425 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -80.983 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: -217.800 (S_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: 118 Temperature: 1.150000 Total energy: -1277.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.149604 (E_RNA) where: Base-Base interactions energy: -715.027 where: short stacking energy: -308.583 Base-Backbone interact. energy: -0.317 local terms energy: -342.806168 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -52.249 tors. eta vs tors. theta energy: -94.508 Dist. restrs. and SS energy: -219.600 (S_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: 118 Temperature: 1.200000 Total energy: -1232.380774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.380774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.580774 (E_RNA) where: Base-Base interactions energy: -709.087 where: short stacking energy: -304.567 Base-Backbone interact. energy: 1.242 local terms energy: -306.735539 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -83.806 Dist. restrs. and SS energy: -217.800 (S_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: 118 Temperature: 1.250000 Total energy: -1210.537046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.537046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.937046 (E_RNA) where: Base-Base interactions energy: -688.454 where: short stacking energy: -291.806 Base-Backbone interact. energy: -1.034 local terms energy: -301.449938 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -79.708 Dist. restrs. and SS energy: -219.600 (S_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: 118 Temperature: 1.300000 Total energy: -1138.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.381762 (E_RNA) where: Base-Base interactions energy: -630.137 where: short stacking energy: -252.429 Base-Backbone interact. energy: -2.440 local terms energy: -286.804868 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1128.072319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.072319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.472319 (E_RNA) where: Base-Base interactions energy: -612.813 where: short stacking energy: -261.585 Base-Backbone interact. energy: -0.635 local terms energy: -295.024717 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1444.842926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.842926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.442926 (E_RNA) where: Base-Base interactions energy: -848.309 where: short stacking energy: -359.405 Base-Backbone interact. energy: -4.773 local terms energy: -370.361014 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -77.805 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -107.229 Dist. restrs. and SS energy: -221.400 (S_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: 119 Temperature: 0.950000 Total energy: -1378.546910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.546910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.946910 (E_RNA) where: Base-Base interactions energy: -814.851 where: short stacking energy: -338.985 Base-Backbone interact. energy: -1.528 local terms energy: -342.568255 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -100.807 Dist. restrs. and SS energy: -219.600 (S_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: 119 Temperature: 1.000000 Total energy: -1380.552620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.152620 (E_RNA) where: Base-Base interactions energy: -813.048 where: short stacking energy: -350.410 Base-Backbone interact. energy: -0.946 local terms energy: -345.158934 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -102.787 Dist. restrs. and SS energy: -221.400 (S_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: 119 Temperature: 1.050000 Total energy: -1367.898728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.898728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.298728 (E_RNA) where: Base-Base interactions energy: -801.398 where: short stacking energy: -350.329 Base-Backbone interact. energy: -1.077 local terms energy: -345.823081 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -71.171 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -105.904 Dist. restrs. and SS energy: -219.600 (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: 119 Temperature: 1.100000 Total energy: -1326.682373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.682373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.882373 (E_RNA) where: Base-Base interactions energy: -767.212 where: short stacking energy: -334.671 Base-Backbone interact. energy: -1.364 local terms energy: -340.306411 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -101.054 Dist. restrs. and SS energy: -217.800 (S_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: 119 Temperature: 1.150000 Total energy: -1245.857692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.857692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.457692 (E_RNA) where: Base-Base interactions energy: -711.696 where: short stacking energy: -302.051 Base-Backbone interact. energy: -0.680 local terms energy: -312.081259 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -90.662 Dist. restrs. and SS energy: -221.400 (S_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: 119 Temperature: 1.200000 Total energy: -1247.017094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.017094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.217094 (E_RNA) where: Base-Base interactions energy: -702.964 where: short stacking energy: -299.017 Base-Backbone interact. energy: -1.359 local terms energy: -324.893694 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -78.118 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -85.974 Dist. restrs. and SS energy: -217.800 (S_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: 119 Temperature: 1.250000 Total energy: -1178.748290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.748290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.148290 (E_RNA) where: Base-Base interactions energy: -677.036 where: short stacking energy: -282.792 Base-Backbone interact. energy: -0.804 local terms energy: -281.308045 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: -219.600 (S_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: 119 Temperature: 1.300000 Total energy: -1183.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.496316 (E_RNA) where: Base-Base interactions energy: -677.395 where: short stacking energy: -285.272 Base-Backbone interact. energy: -0.868 local terms energy: -284.233326 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -79.543 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1105.604999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.604999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.804999 (E_RNA) where: Base-Base interactions energy: -633.882 where: short stacking energy: -265.721 Base-Backbone interact. energy: -1.889 local terms energy: -252.033494 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1443.548858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.548858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.348858 (E_RNA) where: Base-Base interactions energy: -848.536 where: short stacking energy: -377.980 Base-Backbone interact. energy: -2.371 local terms energy: -369.442220 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -109.603 Dist. restrs. and SS energy: -223.200 (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: 120 Temperature: 0.950000 Total energy: -1389.830806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.830806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.430806 (E_RNA) where: Base-Base interactions energy: -803.313 where: short stacking energy: -347.702 Base-Backbone interact. energy: -0.649 local terms energy: -364.468148 where: bonds (distance) C4'-P energy: -68.055 bonds (distance) P-C4' energy: -68.967 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -59.203 tors. eta vs tors. theta energy: -97.093 Dist. restrs. and SS energy: -221.400 (S_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: 120 Temperature: 1.000000 Total energy: -1390.749840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.749840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.949840 (E_RNA) where: Base-Base interactions energy: -806.489 where: short stacking energy: -337.988 Base-Backbone interact. energy: -1.563 local terms energy: -364.898228 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -58.618 tors. eta vs tors. theta energy: -102.784 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1345.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.701203 (E_RNA) where: Base-Base interactions energy: -772.223 where: short stacking energy: -333.033 Base-Backbone interact. energy: -0.601 local terms energy: -350.877493 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -104.747 Dist. restrs. and SS energy: -221.400 (S_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: 120 Temperature: 1.100000 Total energy: -1340.583793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.583793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.183793 (E_RNA) where: Base-Base interactions energy: -781.693 where: short stacking energy: -333.240 Base-Backbone interact. energy: -1.753 local terms energy: -335.737401 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -101.909 Dist. restrs. and SS energy: -221.400 (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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1275.627110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.627110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.427110 (E_RNA) where: Base-Base interactions energy: -741.703 where: short stacking energy: -313.733 Base-Backbone interact. energy: 2.923 local terms energy: -313.647425 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -89.461 Dist. restrs. and SS energy: -223.200 (S_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: 120 Temperature: 1.200000 Total energy: -1282.356689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.356689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.156689 (E_RNA) where: Base-Base interactions energy: -768.874 where: short stacking energy: -323.514 Base-Backbone interact. energy: 0.106 local terms energy: -290.389549 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1168.796850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.796850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.396850 (E_RNA) where: Base-Base interactions energy: -677.757 where: short stacking energy: -282.736 Base-Backbone interact. energy: -0.503 local terms energy: -269.136226 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: -221.400 (S_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: 120 Temperature: 1.300000 Total energy: -1131.705003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.705003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.105003 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -257.880 Base-Backbone interact. energy: -2.940 local terms energy: -273.740378 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: -219.600 (S_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: 120 Temperature: 1.350000 Total energy: -1152.639803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.639803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.039803 (E_RNA) where: Base-Base interactions energy: -631.913 where: short stacking energy: -269.505 Base-Backbone interact. energy: -1.489 local terms energy: -308.638330 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -80.469 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1459.882635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.882635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.682635 (E_RNA) where: Base-Base interactions energy: -856.290 where: short stacking energy: -377.604 Base-Backbone interact. energy: -2.469 local terms energy: -377.924269 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -116.604 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1398.981906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.981906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.781906 (E_RNA) where: Base-Base interactions energy: -803.373 where: short stacking energy: -351.237 Base-Backbone interact. energy: -1.350 local terms energy: -371.058942 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -107.338 Dist. restrs. and SS energy: -223.200 (S_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: -1378.963437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.963437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.163437 (E_RNA) where: Base-Base interactions energy: -805.981 where: short stacking energy: -359.402 Base-Backbone interact. energy: -2.837 local terms energy: -352.345384 where: bonds (distance) C4'-P energy: -63.708 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -102.687 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1338.494629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.494629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.894629 (E_RNA) where: Base-Base interactions energy: -783.260 where: short stacking energy: -335.709 Base-Backbone interact. energy: -1.178 local terms energy: -334.456695 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -97.272 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1302.261010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.461010 (E_RNA) where: Base-Base interactions energy: -769.991 where: short stacking energy: -325.596 Base-Backbone interact. energy: -1.091 local terms energy: -313.378655 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -96.715 Dist. restrs. and SS energy: -217.800 (S_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: 121 Temperature: 1.150000 Total energy: -1260.789360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.789360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.589360 (E_RNA) where: Base-Base interactions energy: -733.680 where: short stacking energy: -297.276 Base-Backbone interact. energy: -0.646 local terms energy: -312.263298 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -214.200 (S_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: 121 Temperature: 1.200000 Total energy: -1263.304110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.104110 (E_RNA) where: Base-Base interactions energy: -740.454 where: short stacking energy: -306.023 Base-Backbone interact. energy: 1.874 local terms energy: -301.524022 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -86.481 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1171.036298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.036298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.836298 (E_RNA) where: Base-Base interactions energy: -661.815 where: short stacking energy: -263.254 Base-Backbone interact. energy: -1.516 local terms energy: -284.505819 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1140.880900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.880900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.880900 (E_RNA) where: Base-Base interactions energy: -654.888 where: short stacking energy: -266.731 Base-Backbone interact. energy: -1.509 local terms energy: -268.482996 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: -216.000 (S_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: 121 Temperature: 1.350000 Total energy: -1144.777523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.777523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.177523 (E_RNA) where: Base-Base interactions energy: -648.149 where: short stacking energy: -273.025 Base-Backbone interact. energy: -0.917 local terms energy: -285.111353 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1442.270864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.270864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.870864 (E_RNA) where: Base-Base interactions energy: -851.156 where: short stacking energy: -360.338 Base-Backbone interact. energy: -2.480 local terms energy: -367.234748 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -104.747 Dist. restrs. and SS energy: -221.400 (S_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: 122 Temperature: 0.950000 Total energy: -1423.573290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.573290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.573290 (E_RNA) where: Base-Base interactions energy: -825.850 where: short stacking energy: -361.344 Base-Backbone interact. energy: -2.511 local terms energy: -379.212528 where: bonds (distance) C4'-P energy: -71.294 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -108.334 Dist. restrs. and SS energy: -216.000 (S_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: 122 Temperature: 1.000000 Total energy: -1357.333962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.333962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.933962 (E_RNA) where: Base-Base interactions energy: -795.191 where: short stacking energy: -350.425 Base-Backbone interact. energy: 0.952 local terms energy: -341.694539 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -101.513 Dist. restrs. and SS energy: -221.400 (S_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: 122 Temperature: 1.050000 Total energy: -1380.198238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.198238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.998238 (E_RNA) where: Base-Base interactions energy: -824.969 where: short stacking energy: -352.359 Base-Backbone interact. energy: -3.182 local terms energy: -328.847474 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -102.811 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1326.888485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.888485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.088485 (E_RNA) where: Base-Base interactions energy: -775.180 where: short stacking energy: -328.469 Base-Backbone interact. energy: 0.332 local terms energy: -334.240798 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -105.084 Dist. restrs. and SS energy: -217.800 (S_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: 122 Temperature: 1.150000 Total energy: -1250.609759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.609759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.809759 (E_RNA) where: Base-Base interactions energy: -722.178 where: short stacking energy: -325.000 Base-Backbone interact. energy: -0.464 local terms energy: -310.168065 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: -217.800 (S_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: 122 Temperature: 1.200000 Total energy: -1251.811416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.211416 (E_RNA) where: Base-Base interactions energy: -713.907 where: short stacking energy: -293.932 Base-Backbone interact. energy: 3.446 local terms energy: -321.749997 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1196.749192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.749192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.749192 (E_RNA) where: Base-Base interactions energy: -674.271 where: short stacking energy: -290.396 Base-Backbone interact. energy: 1.512 local terms energy: -307.990340 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -78.129 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1162.214566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.214566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.614566 (E_RNA) where: Base-Base interactions energy: -646.804 where: short stacking energy: -258.162 Base-Backbone interact. energy: -0.169 local terms energy: -295.640743 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1123.390980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.390980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.790980 (E_RNA) where: Base-Base interactions energy: -648.006 where: short stacking energy: -264.811 Base-Backbone interact. energy: 1.624 local terms energy: -257.409348 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -74.551 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1437.825432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.825432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.225432 (E_RNA) where: Base-Base interactions energy: -849.863 where: short stacking energy: -373.137 Base-Backbone interact. energy: -1.755 local terms energy: -366.607856 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -105.745 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1410.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.212877 (E_RNA) where: Base-Base interactions energy: -815.051 where: short stacking energy: -355.382 Base-Backbone interact. energy: -1.003 local terms energy: -373.158521 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -106.291 Dist. restrs. and SS energy: -221.400 (S_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: 123 Temperature: 1.000000 Total energy: -1365.133430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.133430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.333430 (E_RNA) where: Base-Base interactions energy: -797.486 where: short stacking energy: -354.659 Base-Backbone interact. energy: -1.561 local terms energy: -348.286502 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -99.276 Dist. restrs. and SS energy: -217.800 (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: 123 Temperature: 1.050000 Total energy: -1386.199029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.199029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.799029 (E_RNA) where: Base-Base interactions energy: -816.222 where: short stacking energy: -338.098 Base-Backbone interact. energy: -1.145 local terms energy: -347.432484 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -48.833 tors. eta vs tors. theta energy: -100.957 Dist. restrs. and SS energy: -221.400 (S_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: 123 Temperature: 1.100000 Total energy: -1314.337712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.337712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.137712 (E_RNA) where: Base-Base interactions energy: -754.816 where: short stacking energy: -314.215 Base-Backbone interact. energy: -1.191 local terms energy: -335.131178 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -102.975 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1286.055600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.055600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.655600 (E_RNA) where: Base-Base interactions energy: -741.179 where: short stacking energy: -308.425 Base-Backbone interact. energy: 0.911 local terms energy: -324.387202 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -95.294 Dist. restrs. and SS energy: -221.400 (S_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: 123 Temperature: 1.200000 Total energy: -1216.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.569795 (E_RNA) where: Base-Base interactions energy: -687.728 where: short stacking energy: -287.848 Base-Backbone interact. energy: -0.725 local terms energy: -308.117491 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1221.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.184785 (E_RNA) where: Base-Base interactions energy: -684.558 where: short stacking energy: -302.138 Base-Backbone interact. energy: -1.582 local terms energy: -316.044461 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: -219.600 (S_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: 123 Temperature: 1.300000 Total energy: -1195.254904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.454904 (E_RNA) where: Base-Base interactions energy: -702.941 where: short stacking energy: -301.338 Base-Backbone interact. energy: -2.465 local terms energy: -281.049361 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -79.159 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1143.038915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.638915 (E_RNA) where: Base-Base interactions energy: -648.135 where: short stacking energy: -256.292 Base-Backbone interact. energy: -1.126 local terms energy: -272.377624 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1445.364662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.364662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.964662 (E_RNA) where: Base-Base interactions energy: -826.728 where: short stacking energy: -361.502 Base-Backbone interact. energy: -2.696 local terms energy: -394.540781 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -79.161 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -111.989 Dist. restrs. and SS energy: -221.400 (S_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: 124 Temperature: 0.950000 Total energy: -1439.454905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.454905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.054905 (E_RNA) where: Base-Base interactions energy: -832.483 where: short stacking energy: -368.015 Base-Backbone interact. energy: -0.291 local terms energy: -385.281175 where: bonds (distance) C4'-P energy: -74.935 bonds (distance) P-C4' energy: -68.789 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -108.389 Dist. restrs. and SS energy: -221.400 (S_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: 124 Temperature: 1.000000 Total energy: -1398.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.006418 (E_RNA) where: Base-Base interactions energy: -834.039 where: short stacking energy: -347.069 Base-Backbone interact. energy: -2.279 local terms energy: -340.688502 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -103.937 Dist. restrs. and SS energy: -221.400 (S_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: 124 Temperature: 1.050000 Total energy: -1336.478707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.478707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.878707 (E_RNA) where: Base-Base interactions energy: -784.126 where: short stacking energy: -324.119 Base-Backbone interact. energy: -1.489 local terms energy: -331.263930 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -95.234 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1310.740164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.740164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.540164 (E_RNA) where: Base-Base interactions energy: -755.862 where: short stacking energy: -306.974 Base-Backbone interact. energy: 1.059 local terms energy: -332.736419 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1318.854290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.854290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.854290 (E_RNA) where: Base-Base interactions energy: -770.698 where: short stacking energy: -332.203 Base-Backbone interact. energy: -0.558 local terms energy: -331.597827 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -96.620 Dist. restrs. and SS energy: -216.000 (S_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: 124 Temperature: 1.200000 Total energy: -1239.906919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.906919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.306919 (E_RNA) where: Base-Base interactions energy: -723.843 where: short stacking energy: -309.924 Base-Backbone interact. energy: -0.640 local terms energy: -295.823590 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -87.030 Dist. restrs. and SS energy: -219.600 (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: 124 Temperature: 1.250000 Total energy: -1191.097741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.097741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.697741 (E_RNA) where: Base-Base interactions energy: -670.560 where: short stacking energy: -285.881 Base-Backbone interact. energy: -0.794 local terms energy: -298.343096 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: -221.400 (S_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: 124 Temperature: 1.300000 Total energy: -1189.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.995989 (E_RNA) where: Base-Base interactions energy: -692.068 where: short stacking energy: -286.711 Base-Backbone interact. energy: 4.098 local terms energy: -280.026043 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -87.809 Dist. restrs. and SS energy: -221.400 (S_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: 124 Temperature: 1.350000 Total energy: -1109.751521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.751521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.551521 (E_RNA) where: Base-Base interactions energy: -649.195 where: short stacking energy: -268.091 Base-Backbone interact. energy: 0.009 local terms energy: -255.366407 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: -205.200 (S_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: 125 Temperature: 0.900000 Total energy: -1442.897261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.897261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.697261 (E_RNA) where: Base-Base interactions energy: -850.534 where: short stacking energy: -363.759 Base-Backbone interact. energy: -0.350 local terms energy: -368.813094 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -110.805 Dist. restrs. and SS energy: -223.200 (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: 125 Temperature: 0.950000 Total energy: -1418.668324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.668324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.268324 (E_RNA) where: Base-Base interactions energy: -852.170 where: short stacking energy: -361.880 Base-Backbone interact. energy: -1.488 local terms energy: -343.609866 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -107.050 Dist. restrs. and SS energy: -221.400 (S_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: 125 Temperature: 1.000000 Total energy: -1405.345964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.345964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.945964 (E_RNA) where: Base-Base interactions energy: -840.694 where: short stacking energy: -361.124 Base-Backbone interact. energy: 1.464 local terms energy: -344.715826 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -109.371 Dist. restrs. and SS energy: -221.400 (S_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: 125 Temperature: 1.050000 Total energy: -1354.067829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.067829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.667829 (E_RNA) where: Base-Base interactions energy: -789.963 where: short stacking energy: -341.719 Base-Backbone interact. energy: -1.345 local terms energy: -341.360091 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: -221.400 (S_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: 125 Temperature: 1.100000 Total energy: -1293.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.381571 (E_RNA) where: Base-Base interactions energy: -756.828 where: short stacking energy: -310.353 Base-Backbone interact. energy: -1.015 local terms energy: -314.537935 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -85.397 Dist. restrs. and SS energy: -221.400 (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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1270.547738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.547738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.547738 (E_RNA) where: Base-Base interactions energy: -734.541 where: short stacking energy: -312.460 Base-Backbone interact. energy: -1.486 local terms energy: -318.521178 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: -216.000 (S_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: 125 Temperature: 1.200000 Total energy: -1215.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.125765 (E_RNA) where: Base-Base interactions energy: -699.327 where: short stacking energy: -289.202 Base-Backbone interact. energy: -2.468 local terms energy: -296.331437 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -67.436 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -86.632 Dist. restrs. and SS energy: -217.800 (S_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: -1198.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.017849 (E_RNA) where: Base-Base interactions energy: -675.884 where: short stacking energy: -294.048 Base-Backbone interact. energy: 1.173 local terms energy: -309.306451 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -88.804 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1146.520999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.520999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.720999 (E_RNA) where: Base-Base interactions energy: -667.884 where: short stacking energy: -288.417 Base-Backbone interact. energy: -0.751 local terms energy: -260.086560 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: -217.800 (S_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: 125 Temperature: 1.350000 Total energy: -1107.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.538407 (E_RNA) where: Base-Base interactions energy: -632.710 where: short stacking energy: -267.276 Base-Backbone interact. energy: -0.496 local terms energy: -256.332369 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: -217.800 (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: 126 Temperature: 0.900000 Total energy: -1433.923017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.923017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.723017 (E_RNA) where: Base-Base interactions energy: -851.981 where: short stacking energy: -368.069 Base-Backbone interact. energy: -1.856 local terms energy: -356.886581 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -108.291 Dist. restrs. and SS energy: -223.200 (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: 126 Temperature: 0.950000 Total energy: -1392.031299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.031299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.831299 (E_RNA) where: Base-Base interactions energy: -829.354 where: short stacking energy: -351.118 Base-Backbone interact. energy: -3.962 local terms energy: -335.515163 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -68.776 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: -223.200 (S_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: 126 Temperature: 1.000000 Total energy: -1403.512202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.512202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.112202 (E_RNA) where: Base-Base interactions energy: -830.210 where: short stacking energy: -354.334 Base-Backbone interact. energy: 1.732 local terms energy: -353.634757 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -110.408 Dist. restrs. and SS energy: -221.400 (S_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: 126 Temperature: 1.050000 Total energy: -1344.916584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.916584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.316584 (E_RNA) where: Base-Base interactions energy: -789.421 where: short stacking energy: -347.032 Base-Backbone interact. energy: -1.787 local terms energy: -334.107930 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1300.143552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.143552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.743552 (E_RNA) where: Base-Base interactions energy: -743.481 where: short stacking energy: -312.943 Base-Backbone interact. energy: -1.318 local terms energy: -333.944443 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -64.851 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -87.427 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1267.517601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.517601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.517601 (E_RNA) where: Base-Base interactions energy: -726.975 where: short stacking energy: -307.176 Base-Backbone interact. energy: -0.919 local terms energy: -323.623649 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -77.992 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: -216.000 (S_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: 126 Temperature: 1.200000 Total energy: -1234.403004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.403004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.803004 (E_RNA) where: Base-Base interactions energy: -702.635 where: short stacking energy: -300.756 Base-Backbone interact. energy: 1.079 local terms energy: -313.246508 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -80.498 Dist. restrs. and SS energy: -219.600 (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: 126 Temperature: 1.250000 Total energy: -1194.635153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.635153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.035153 (E_RNA) where: Base-Base interactions energy: -702.882 where: short stacking energy: -304.519 Base-Backbone interact. energy: -1.183 local terms energy: -279.970244 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: -210.600 (S_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: 126 Temperature: 1.300000 Total energy: -1183.585553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.585553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.385553 (E_RNA) where: Base-Base interactions energy: -663.174 where: short stacking energy: -275.618 Base-Backbone interact. energy: -0.307 local terms energy: -305.905175 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1111.987582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.987582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.187582 (E_RNA) where: Base-Base interactions energy: -616.828 where: short stacking energy: -253.708 Base-Backbone interact. energy: 0.403 local terms energy: -277.761722 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: -217.800 (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: 127 Temperature: 0.900000 Total energy: -1429.070865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.070865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.870865 (E_RNA) where: Base-Base interactions energy: -834.042 where: short stacking energy: -364.537 Base-Backbone interact. energy: -0.518 local terms energy: -371.310448 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -74.763 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1435.454611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.454611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.854611 (E_RNA) where: Base-Base interactions energy: -833.057 where: short stacking energy: -365.245 Base-Backbone interact. energy: -1.861 local terms energy: -380.936682 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -107.580 Dist. restrs. and SS energy: -219.600 (S_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: 127 Temperature: 1.000000 Total energy: -1387.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.127716 (E_RNA) where: Base-Base interactions energy: -816.807 where: short stacking energy: -343.676 Base-Backbone interact. energy: -4.995 local terms energy: -344.325750 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -71.370 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -102.330 Dist. restrs. and SS energy: -221.400 (S_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: 127 Temperature: 1.050000 Total energy: -1334.758652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.758652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.758652 (E_RNA) where: Base-Base interactions energy: -786.903 where: short stacking energy: -326.020 Base-Backbone interact. energy: -2.557 local terms energy: -329.299204 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -91.880 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1287.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.171207 (E_RNA) where: Base-Base interactions energy: -728.461 where: short stacking energy: -296.151 Base-Backbone interact. energy: 2.788 local terms energy: -340.498408 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1271.434888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.434888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.034888 (E_RNA) where: Base-Base interactions energy: -738.861 where: short stacking energy: -317.917 Base-Backbone interact. energy: -0.700 local terms energy: -310.473756 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -89.744 Dist. restrs. and SS energy: -221.400 (S_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: 127 Temperature: 1.200000 Total energy: -1248.812963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.812963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.612963 (E_RNA) where: Base-Base interactions energy: -719.827 where: short stacking energy: -314.015 Base-Backbone interact. energy: -1.144 local terms energy: -313.642225 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -91.509 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1201.654288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.654288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.054288 (E_RNA) where: Base-Base interactions energy: -671.129 where: short stacking energy: -280.884 Base-Backbone interact. energy: -1.040 local terms energy: -309.886061 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: -219.600 (S_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: 127 Temperature: 1.300000 Total energy: -1179.826694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.826694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.026694 (E_RNA) where: Base-Base interactions energy: -673.266 where: short stacking energy: -276.551 Base-Backbone interact. energy: -0.658 local terms energy: -288.102518 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: -217.800 (S_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: 127 Temperature: 1.350000 Total energy: -1084.570174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.570174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.170174 (E_RNA) where: Base-Base interactions energy: -622.913 where: short stacking energy: -253.475 Base-Backbone interact. energy: -0.027 local terms energy: -258.229980 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: -203.400 (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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1434.180039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.180039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.980039 (E_RNA) where: Base-Base interactions energy: -830.880 where: short stacking energy: -364.305 Base-Backbone interact. energy: -0.665 local terms energy: -379.434783 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -112.379 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1429.812307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.812307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.412307 (E_RNA) where: Base-Base interactions energy: -829.121 where: short stacking energy: -354.176 Base-Backbone interact. energy: -4.245 local terms energy: -375.046037 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -81.672 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -105.001 Dist. restrs. and SS energy: -221.400 (S_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: 128 Temperature: 1.000000 Total energy: -1364.645408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.645408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.045408 (E_RNA) where: Base-Base interactions energy: -792.612 where: short stacking energy: -332.679 Base-Backbone interact. energy: -1.642 local terms energy: -350.791922 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -107.109 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1368.016056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.016056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.016056 (E_RNA) where: Base-Base interactions energy: -795.647 where: short stacking energy: -338.548 Base-Backbone interact. energy: -1.890 local terms energy: -354.478783 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -102.630 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1306.955396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.955396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.155396 (E_RNA) where: Base-Base interactions energy: -758.775 where: short stacking energy: -321.430 Base-Backbone interact. energy: -2.854 local terms energy: -327.526293 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -86.419 Dist. restrs. and SS energy: -217.800 (S_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: 128 Temperature: 1.150000 Total energy: -1267.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.297623 (E_RNA) where: Base-Base interactions energy: -737.221 where: short stacking energy: -310.975 Base-Backbone interact. energy: -0.469 local terms energy: -310.607869 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: -219.600 (S_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: 128 Temperature: 1.200000 Total energy: -1213.436154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.436154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.036154 (E_RNA) where: Base-Base interactions energy: -703.725 where: short stacking energy: -286.811 Base-Backbone interact. energy: -1.540 local terms energy: -286.771114 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: -221.400 (S_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: 128 Temperature: 1.250000 Total energy: -1199.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.977746 (E_RNA) where: Base-Base interactions energy: -683.844 where: short stacking energy: -269.487 Base-Backbone interact. energy: 0.326 local terms energy: -307.459679 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: -208.800 (S_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: 128 Temperature: 1.300000 Total energy: -1102.852808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.852808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.852808 (E_RNA) where: Base-Base interactions energy: -604.580 where: short stacking energy: -254.327 Base-Backbone interact. energy: -0.227 local terms energy: -291.045737 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: -207.000 (S_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: 128 Temperature: 1.350000 Total energy: -1116.775797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.775797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.575797 (E_RNA) where: Base-Base interactions energy: -643.131 where: short stacking energy: -265.520 Base-Backbone interact. energy: 0.179 local terms energy: -259.623810 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: -214.200 (S_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: 129 Temperature: 0.900000 Total energy: -1437.663873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.663873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.663873 (E_RNA) where: Base-Base interactions energy: -843.023 where: short stacking energy: -362.370 Base-Backbone interact. energy: -0.510 local terms energy: -378.131406 where: bonds (distance) C4'-P energy: -74.782 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -78.623 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: -216.000 (S_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: 129 Temperature: 0.950000 Total energy: -1426.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.304995 (E_RNA) where: Base-Base interactions energy: -825.232 where: short stacking energy: -365.880 Base-Backbone interact. energy: -2.536 local terms energy: -375.536568 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -109.421 Dist. restrs. and SS energy: -223.200 (S_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: 129 Temperature: 1.000000 Total energy: -1378.830327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.830327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.430327 (E_RNA) where: Base-Base interactions energy: -803.163 where: short stacking energy: -347.106 Base-Backbone interact. energy: 3.782 local terms energy: -358.050000 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -107.814 Dist. restrs. and SS energy: -221.400 (S_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: 129 Temperature: 1.050000 Total energy: -1359.021029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.021029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.621029 (E_RNA) where: Base-Base interactions energy: -803.900 where: short stacking energy: -346.079 Base-Backbone interact. energy: -0.234 local terms energy: -333.487002 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: -221.400 (S_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: 129 Temperature: 1.100000 Total energy: -1307.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.843421 (E_RNA) where: Base-Base interactions energy: -748.785 where: short stacking energy: -320.726 Base-Backbone interact. energy: -0.215 local terms energy: -334.843852 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -95.215 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1266.927983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.927983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.127983 (E_RNA) where: Base-Base interactions energy: -737.468 where: short stacking energy: -310.469 Base-Backbone interact. energy: -2.327 local terms energy: -309.332946 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -71.809 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -85.572 Dist. restrs. and SS energy: -217.800 (S_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: 129 Temperature: 1.200000 Total energy: -1222.733381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.733381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.133381 (E_RNA) where: Base-Base interactions energy: -706.686 where: short stacking energy: -297.315 Base-Backbone interact. energy: -4.099 local terms energy: -292.348428 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -82.955 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1211.438374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.438374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.838374 (E_RNA) where: Base-Base interactions energy: -678.359 where: short stacking energy: -293.527 Base-Backbone interact. energy: -0.565 local terms energy: -312.913824 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: -219.600 (S_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: 129 Temperature: 1.300000 Total energy: -1117.433636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.433636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.033636 (E_RNA) where: Base-Base interactions energy: -615.306 where: short stacking energy: -262.644 Base-Backbone interact. energy: -1.381 local terms energy: -279.346621 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: -221.400 (S_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: 129 Temperature: 1.350000 Total energy: -1146.558413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.558413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.358413 (E_RNA) where: Base-Base interactions energy: -641.515 where: short stacking energy: -258.997 Base-Backbone interact. energy: -1.226 local terms energy: -280.617224 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -223.200 (S_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: 130 Temperature: 0.900000 Total energy: -1451.934078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.934078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.334078 (E_RNA) where: Base-Base interactions energy: -861.972 where: short stacking energy: -380.809 Base-Backbone interact. energy: -2.576 local terms energy: -367.785531 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -112.287 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1412.182868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.182868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.582868 (E_RNA) where: Base-Base interactions energy: -814.757 where: short stacking energy: -353.887 Base-Backbone interact. energy: -0.043 local terms energy: -377.782676 where: bonds (distance) C4'-P energy: -72.943 bonds (distance) P-C4' energy: -72.338 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -112.878 Dist. restrs. and SS energy: -219.600 (S_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: 130 Temperature: 1.000000 Total energy: -1382.263244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.263244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.863244 (E_RNA) where: Base-Base interactions energy: -808.541 where: short stacking energy: -357.189 Base-Backbone interact. energy: 1.459 local terms energy: -353.781077 where: bonds (distance) C4'-P energy: -65.281 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -73.310 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -102.156 Dist. restrs. and SS energy: -221.400 (S_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: 130 Temperature: 1.050000 Total energy: -1331.784848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.784848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.584848 (E_RNA) where: Base-Base interactions energy: -778.293 where: short stacking energy: -313.839 Base-Backbone interact. energy: -1.677 local terms energy: -328.614640 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -92.778 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1300.275604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.275604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.875604 (E_RNA) where: Base-Base interactions energy: -742.651 where: short stacking energy: -303.524 Base-Backbone interact. energy: -2.605 local terms energy: -333.619247 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1264.125137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.125137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.525137 (E_RNA) where: Base-Base interactions energy: -744.171 where: short stacking energy: -311.610 Base-Backbone interact. energy: 1.982 local terms energy: -302.336092 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -66.963 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: -219.600 (S_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: 130 Temperature: 1.200000 Total energy: -1236.106461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.106461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.906461 (E_RNA) where: Base-Base interactions energy: -714.687 where: short stacking energy: -304.348 Base-Backbone interact. energy: -0.490 local terms energy: -297.728937 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -90.535 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1207.665702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.665702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.065702 (E_RNA) where: Base-Base interactions energy: -691.494 where: short stacking energy: -291.158 Base-Backbone interact. energy: -0.028 local terms energy: -296.543338 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -83.382 Dist. restrs. and SS energy: -219.600 (S_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: -1191.805976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.805976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.405976 (E_RNA) where: Base-Base interactions energy: -665.901 where: short stacking energy: -270.946 Base-Backbone interact. energy: -0.777 local terms energy: -303.728178 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: -221.400 (S_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: 130 Temperature: 1.350000 Total energy: -1093.989018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.989018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.589018 (E_RNA) where: Base-Base interactions energy: -616.600 where: short stacking energy: -254.371 Base-Backbone interact. energy: -1.224 local terms energy: -263.765523 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1418.119837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.119837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.719837 (E_RNA) where: Base-Base interactions energy: -819.705 where: short stacking energy: -356.614 Base-Backbone interact. energy: 0.268 local terms energy: -377.282785 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -109.375 Dist. restrs. and SS energy: -221.400 (S_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: 131 Temperature: 0.950000 Total energy: -1425.645824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.645824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.445824 (E_RNA) where: Base-Base interactions energy: -835.473 where: short stacking energy: -356.438 Base-Backbone interact. energy: -0.851 local terms energy: -366.122172 where: bonds (distance) C4'-P energy: -65.811 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -107.451 Dist. restrs. and SS energy: -223.200 (S_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: -1377.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.616496 (E_RNA) where: Base-Base interactions energy: -798.783 where: short stacking energy: -339.764 Base-Backbone interact. energy: -1.645 local terms energy: -355.188082 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -70.987 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -100.401 Dist. restrs. and SS energy: -221.400 (S_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: 131 Temperature: 1.050000 Total energy: -1361.267479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.267479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.067479 (E_RNA) where: Base-Base interactions energy: -800.286 where: short stacking energy: -339.123 Base-Backbone interact. energy: -2.694 local terms energy: -335.087218 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1304.939948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.939948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.539948 (E_RNA) where: Base-Base interactions energy: -751.795 where: short stacking energy: -318.489 Base-Backbone interact. energy: -1.560 local terms energy: -330.184563 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -92.426 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1260.921564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.921564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.521564 (E_RNA) where: Base-Base interactions energy: -730.588 where: short stacking energy: -304.065 Base-Backbone interact. energy: -2.565 local terms energy: -315.369015 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -79.495 Dist. restrs. and SS energy: -212.400 (S_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: 131 Temperature: 1.200000 Total energy: -1246.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.748610 (E_RNA) where: Base-Base interactions energy: -719.897 where: short stacking energy: -313.717 Base-Backbone interact. energy: -1.954 local terms energy: -308.898272 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: -216.000 (S_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: -1198.185912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.185912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.385912 (E_RNA) where: Base-Base interactions energy: -681.574 where: short stacking energy: -282.943 Base-Backbone interact. energy: -1.640 local terms energy: -297.171831 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: -217.800 (S_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: 131 Temperature: 1.300000 Total energy: -1162.960510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.960510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.960510 (E_RNA) where: Base-Base interactions energy: -648.006 where: short stacking energy: -268.742 Base-Backbone interact. energy: -2.193 local terms energy: -296.761368 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: -216.000 (S_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: 131 Temperature: 1.350000 Total energy: -1124.766691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.766691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.166691 (E_RNA) where: Base-Base interactions energy: -630.203 where: short stacking energy: -261.033 Base-Backbone interact. energy: 2.390 local terms energy: -286.353813 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1448.838142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.838142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.638142 (E_RNA) where: Base-Base interactions energy: -844.697 where: short stacking energy: -364.361 Base-Backbone interact. energy: -1.658 local terms energy: -379.282851 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -75.408 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -105.916 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1408.585470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.585470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.185470 (E_RNA) where: Base-Base interactions energy: -818.426 where: short stacking energy: -360.564 Base-Backbone interact. energy: -1.038 local terms energy: -367.721526 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -73.137 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -106.631 Dist. restrs. and SS energy: -221.400 (S_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: 132 Temperature: 1.000000 Total energy: -1377.715177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.715177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.315177 (E_RNA) where: Base-Base interactions energy: -814.960 where: short stacking energy: -346.583 Base-Backbone interact. energy: 0.565 local terms energy: -341.920453 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: -221.400 (S_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: -1357.337404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.337404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.737404 (E_RNA) where: Base-Base interactions energy: -801.253 where: short stacking energy: -343.010 Base-Backbone interact. energy: -1.575 local terms energy: -334.909595 where: bonds (distance) C4'-P energy: -61.453 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1304.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.545719 (E_RNA) where: Base-Base interactions energy: -746.267 where: short stacking energy: -310.799 Base-Backbone interact. energy: -0.652 local terms energy: -343.626241 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -95.324 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1232.107507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.707507 (E_RNA) where: Base-Base interactions energy: -699.791 where: short stacking energy: -277.384 Base-Backbone interact. energy: -1.382 local terms energy: -309.534229 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: -221.400 (S_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: 132 Temperature: 1.200000 Total energy: -1219.371956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.371956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.571956 (E_RNA) where: Base-Base interactions energy: -689.884 where: short stacking energy: -282.166 Base-Backbone interact. energy: -1.041 local terms energy: -310.646655 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: -217.800 (S_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: -1203.735884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.735884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.135884 (E_RNA) where: Base-Base interactions energy: -681.219 where: short stacking energy: -290.760 Base-Backbone interact. energy: -0.606 local terms energy: -302.310971 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: -219.600 (S_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: 132 Temperature: 1.300000 Total energy: -1167.149417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.149417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.549417 (E_RNA) where: Base-Base interactions energy: -679.495 where: short stacking energy: -277.361 Base-Backbone interact. energy: -1.287 local terms energy: -266.767742 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -219.600 (S_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: 132 Temperature: 1.350000 Total energy: -1158.817686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.817686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.817686 (E_RNA) where: Base-Base interactions energy: -653.025 where: short stacking energy: -271.097 Base-Backbone interact. energy: -0.753 local terms energy: -289.040045 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1439.926167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.926167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.526167 (E_RNA) where: Base-Base interactions energy: -858.614 where: short stacking energy: -373.999 Base-Backbone interact. energy: 0.264 local terms energy: -360.176295 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -82.586 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -109.244 Dist. restrs. and SS energy: -221.400 (S_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: 133 Temperature: 0.950000 Total energy: -1405.241613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.241613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.641613 (E_RNA) where: Base-Base interactions energy: -819.531 where: short stacking energy: -349.899 Base-Backbone interact. energy: -0.779 local terms energy: -365.331180 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -100.741 Dist. restrs. and SS energy: -219.600 (S_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: 133 Temperature: 1.000000 Total energy: -1393.315712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.315712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.515712 (E_RNA) where: Base-Base interactions energy: -820.385 where: short stacking energy: -356.202 Base-Backbone interact. energy: -1.320 local terms energy: -353.810791 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -66.261 flat angles C4'-P-C4' energy: -77.105 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -104.168 Dist. restrs. and SS energy: -217.800 (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: 133 Temperature: 1.050000 Total energy: -1352.006338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.006338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.606338 (E_RNA) where: Base-Base interactions energy: -778.687 where: short stacking energy: -336.385 Base-Backbone interact. energy: 1.993 local terms energy: -353.912175 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -100.837 Dist. restrs. and SS energy: -221.400 (S_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: 133 Temperature: 1.100000 Total energy: -1294.405847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.405847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.805847 (E_RNA) where: Base-Base interactions energy: -733.389 where: short stacking energy: -313.662 Base-Backbone interact. energy: -1.259 local terms energy: -340.157423 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -50.130 tors. eta vs tors. theta energy: -89.474 Dist. restrs. and SS energy: -219.600 (S_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: 133 Temperature: 1.150000 Total energy: -1270.592108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.592108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.992108 (E_RNA) where: Base-Base interactions energy: -726.155 where: short stacking energy: -319.042 Base-Backbone interact. energy: -1.841 local terms energy: -322.996247 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -91.314 Dist. restrs. and SS energy: -219.600 (S_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: 133 Temperature: 1.200000 Total energy: -1248.128103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.928103 (E_RNA) where: Base-Base interactions energy: -729.288 where: short stacking energy: -305.757 Base-Backbone interact. energy: -0.115 local terms energy: -304.524923 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1186.015177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.015177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.815177 (E_RNA) where: Base-Base interactions energy: -686.474 where: short stacking energy: -283.295 Base-Backbone interact. energy: -1.161 local terms energy: -284.179632 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1202.003680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.003680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.203680 (E_RNA) where: Base-Base interactions energy: -665.716 where: short stacking energy: -286.779 Base-Backbone interact. energy: -0.066 local terms energy: -318.421783 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -64.789 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -86.310 Dist. restrs. and SS energy: -217.800 (S_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: 133 Temperature: 1.350000 Total energy: -1122.789274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.789274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.989274 (E_RNA) where: Base-Base interactions energy: -623.118 where: short stacking energy: -260.685 Base-Backbone interact. energy: 0.634 local terms energy: -291.504950 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: -208.800 (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: 134 Temperature: 0.900000 Total energy: -1437.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.279946 (E_RNA) where: Base-Base interactions energy: -838.612 where: short stacking energy: -357.901 Base-Backbone interact. energy: -1.897 local terms energy: -375.770776 where: bonds (distance) C4'-P energy: -69.908 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -116.140 Dist. restrs. and SS energy: -221.400 (S_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: 134 Temperature: 0.950000 Total energy: -1430.633434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.033434 (E_RNA) where: Base-Base interactions energy: -844.647 where: short stacking energy: -377.080 Base-Backbone interact. energy: 0.831 local terms energy: -367.217757 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -108.769 Dist. restrs. and SS energy: -219.600 (S_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: 134 Temperature: 1.000000 Total energy: -1366.249752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.249752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.849752 (E_RNA) where: Base-Base interactions energy: -796.806 where: short stacking energy: -327.892 Base-Backbone interact. energy: 1.250 local terms energy: -349.294242 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -102.800 Dist. restrs. and SS energy: -221.400 (S_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: 134 Temperature: 1.050000 Total energy: -1379.957655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.957655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.957655 (E_RNA) where: Base-Base interactions energy: -799.590 where: short stacking energy: -358.700 Base-Backbone interact. energy: -1.249 local terms energy: -363.118852 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -70.097 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -103.115 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1281.792596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.792596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.392596 (E_RNA) where: Base-Base interactions energy: -747.877 where: short stacking energy: -325.161 Base-Backbone interact. energy: -1.987 local terms energy: -310.528347 where: bonds (distance) C4'-P energy: -63.957 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -93.805 Dist. restrs. and SS energy: -221.400 (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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1280.949259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.949259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.949259 (E_RNA) where: Base-Base interactions energy: -744.094 where: short stacking energy: -327.206 Base-Backbone interact. energy: -2.097 local terms energy: -318.757554 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: -216.000 (S_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: 134 Temperature: 1.200000 Total energy: -1225.738691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.738691 (E_RNA) where: Base-Base interactions energy: -703.218 where: short stacking energy: -311.933 Base-Backbone interact. energy: -3.650 local terms energy: -302.871296 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -88.614 Dist. restrs. and SS energy: -216.000 (S_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: 134 Temperature: 1.250000 Total energy: -1210.502265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.502265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.102265 (E_RNA) where: Base-Base interactions energy: -693.438 where: short stacking energy: -290.303 Base-Backbone interact. energy: -3.409 local terms energy: -292.255134 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -85.684 Dist. restrs. and SS energy: -221.400 (S_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: -1171.417368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.417368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.817368 (E_RNA) where: Base-Base interactions energy: -664.411 where: short stacking energy: -283.792 Base-Backbone interact. energy: -0.910 local terms energy: -286.496118 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -88.191 Dist. restrs. and SS energy: -219.600 (S_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: 134 Temperature: 1.350000 Total energy: -1102.089526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.089526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.089526 (E_RNA) where: Base-Base interactions energy: -633.795 where: short stacking energy: -247.989 Base-Backbone interact. energy: 0.682 local terms energy: -252.976557 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1427.137068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.137068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.737068 (E_RNA) where: Base-Base interactions energy: -834.816 where: short stacking energy: -351.585 Base-Backbone interact. energy: -0.183 local terms energy: -370.738292 where: bonds (distance) C4'-P energy: -64.751 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -102.479 Dist. restrs. and SS energy: -221.400 (S_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: 135 Temperature: 0.950000 Total energy: -1453.416319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.416319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.016319 (E_RNA) where: Base-Base interactions energy: -866.519 where: short stacking energy: -370.352 Base-Backbone interact. energy: -1.979 local terms energy: -363.518324 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -62.950 tors. eta vs tors. theta energy: -106.493 Dist. restrs. and SS energy: -221.400 (S_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: 135 Temperature: 1.000000 Total energy: -1380.037705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.037705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.437705 (E_RNA) where: Base-Base interactions energy: -819.034 where: short stacking energy: -340.649 Base-Backbone interact. energy: -1.272 local terms energy: -340.131465 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -99.158 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1364.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.514442 (E_RNA) where: Base-Base interactions energy: -800.687 where: short stacking energy: -351.285 Base-Backbone interact. energy: -1.369 local terms energy: -344.457783 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -98.682 Dist. restrs. and SS energy: -217.800 (S_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: 135 Temperature: 1.100000 Total energy: -1294.042531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.042531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.642531 (E_RNA) where: Base-Base interactions energy: -751.677 where: short stacking energy: -307.597 Base-Backbone interact. energy: -1.223 local terms energy: -319.742483 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1293.480408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.480408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.680408 (E_RNA) where: Base-Base interactions energy: -736.801 where: short stacking energy: -325.134 Base-Backbone interact. energy: 0.104 local terms energy: -338.983656 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -93.646 Dist. restrs. and SS energy: -217.800 (S_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: 135 Temperature: 1.200000 Total energy: -1244.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.193775 (E_RNA) where: Base-Base interactions energy: -720.478 where: short stacking energy: -288.745 Base-Backbone interact. energy: -1.555 local terms energy: -299.160907 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1191.660612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.660612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.860612 (E_RNA) where: Base-Base interactions energy: -676.314 where: short stacking energy: -276.227 Base-Backbone interact. energy: -0.532 local terms energy: -297.015287 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: -217.800 (S_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: 135 Temperature: 1.300000 Total energy: -1171.372752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.372752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.372752 (E_RNA) where: Base-Base interactions energy: -683.050 where: short stacking energy: -278.678 Base-Backbone interact. energy: -0.203 local terms energy: -272.119567 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -77.915 Dist. restrs. and SS energy: -216.000 (S_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: 135 Temperature: 1.350000 Total energy: -1155.773658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.773658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.973658 (E_RNA) where: Base-Base interactions energy: -648.597 where: short stacking energy: -266.647 Base-Backbone interact. energy: -2.023 local terms energy: -287.354319 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -78.921 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1453.532565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.532565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.332565 (E_RNA) where: Base-Base interactions energy: -856.219 where: short stacking energy: -367.180 Base-Backbone interact. energy: -1.002 local terms energy: -373.111656 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -61.808 tors. eta vs tors. theta energy: -104.975 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1422.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.183870 (E_RNA) where: Base-Base interactions energy: -831.668 where: short stacking energy: -367.872 Base-Backbone interact. energy: -3.177 local terms energy: -366.338756 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -113.910 Dist. restrs. and SS energy: -221.400 (S_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: 136 Temperature: 1.000000 Total energy: -1393.917446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.917446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.717446 (E_RNA) where: Base-Base interactions energy: -825.022 where: short stacking energy: -345.984 Base-Backbone interact. energy: -0.137 local terms energy: -345.558241 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1360.991314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.991314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.391314 (E_RNA) where: Base-Base interactions energy: -803.474 where: short stacking energy: -350.998 Base-Backbone interact. energy: 0.559 local terms energy: -347.476292 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -102.190 Dist. restrs. and SS energy: -210.600 (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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1281.271901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.271901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.271901 (E_RNA) where: Base-Base interactions energy: -727.154 where: short stacking energy: -306.163 Base-Backbone interact. energy: -0.425 local terms energy: -337.692180 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -96.993 Dist. restrs. and SS energy: -216.000 (S_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: 136 Temperature: 1.150000 Total energy: -1296.728635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.328635 (E_RNA) where: Base-Base interactions energy: -765.994 where: short stacking energy: -327.791 Base-Backbone interact. energy: -0.601 local terms energy: -308.733655 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -89.962 Dist. restrs. and SS energy: -221.400 (S_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: 136 Temperature: 1.200000 Total energy: -1252.269206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.269206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.869206 (E_RNA) where: Base-Base interactions energy: -704.807 where: short stacking energy: -296.060 Base-Backbone interact. energy: 0.718 local terms energy: -326.779654 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -92.634 Dist. restrs. and SS energy: -221.400 (S_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: 136 Temperature: 1.250000 Total energy: -1213.335718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.335718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.535718 (E_RNA) where: Base-Base interactions energy: -682.683 where: short stacking energy: -294.676 Base-Backbone interact. energy: 0.790 local terms energy: -313.642775 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: -217.800 (S_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: 136 Temperature: 1.300000 Total energy: -1148.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.843332 (E_RNA) where: Base-Base interactions energy: -646.785 where: short stacking energy: -269.812 Base-Backbone interact. energy: -0.973 local terms energy: -277.085759 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1157.210619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.210619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.410619 (E_RNA) where: Base-Base interactions energy: -665.093 where: short stacking energy: -272.329 Base-Backbone interact. energy: -2.018 local terms energy: -272.300229 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1473.709175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.709175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.509175 (E_RNA) where: Base-Base interactions energy: -874.987 where: short stacking energy: -368.297 Base-Backbone interact. energy: -0.569 local terms energy: -374.954061 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -73.564 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -113.433 Dist. restrs. and SS energy: -223.200 (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: 137 Temperature: 0.950000 Total energy: -1420.259780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.259780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.859780 (E_RNA) where: Base-Base interactions energy: -830.415 where: short stacking energy: -342.459 Base-Backbone interact. energy: -2.387 local terms energy: -366.057944 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -79.322 flat angles P-C4'-P energy: -56.204 tors. eta vs tors. theta energy: -101.162 Dist. restrs. and SS energy: -221.400 (S_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: 137 Temperature: 1.000000 Total energy: -1399.686626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.686626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.086626 (E_RNA) where: Base-Base interactions energy: -821.920 where: short stacking energy: -362.114 Base-Backbone interact. energy: -0.561 local terms energy: -357.604899 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -79.208 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1337.511382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.511382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.311382 (E_RNA) where: Base-Base interactions energy: -774.269 where: short stacking energy: -320.557 Base-Backbone interact. energy: -0.793 local terms energy: -339.248723 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -94.721 Dist. restrs. and SS energy: -223.200 (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: 137 Temperature: 1.100000 Total energy: -1284.336085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.336085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.936085 (E_RNA) where: Base-Base interactions energy: -734.556 where: short stacking energy: -319.880 Base-Backbone interact. energy: 0.171 local terms energy: -328.550739 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1264.339266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.339266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.939266 (E_RNA) where: Base-Base interactions energy: -707.391 where: short stacking energy: -316.010 Base-Backbone interact. energy: -1.612 local terms energy: -333.935786 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: -221.400 (S_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: 137 Temperature: 1.200000 Total energy: -1265.763069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.763069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.363069 (E_RNA) where: Base-Base interactions energy: -735.334 where: short stacking energy: -321.019 Base-Backbone interact. energy: -0.378 local terms energy: -308.651789 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -66.531 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: -221.400 (S_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: -1212.816171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.816171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.016171 (E_RNA) where: Base-Base interactions energy: -690.300 where: short stacking energy: -289.053 Base-Backbone interact. energy: 0.884 local terms energy: -305.600668 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -84.263 Dist. restrs. and SS energy: -217.800 (S_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: 137 Temperature: 1.300000 Total energy: -1158.666570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.666570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.266570 (E_RNA) where: Base-Base interactions energy: -665.173 where: short stacking energy: -268.825 Base-Backbone interact. energy: -1.019 local terms energy: -271.074127 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -221.400 (S_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: 137 Temperature: 1.350000 Total energy: -1163.998243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.998243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.998243 (E_RNA) where: Base-Base interactions energy: -653.713 where: short stacking energy: -281.255 Base-Backbone interact. energy: 1.591 local terms energy: -295.875596 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1474.870492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.470492 (E_RNA) where: Base-Base interactions energy: -866.120 where: short stacking energy: -368.977 Base-Backbone interact. energy: -2.625 local terms energy: -384.725918 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -79.099 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -113.015 Dist. restrs. and SS energy: -221.400 (S_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: 138 Temperature: 0.950000 Total energy: -1412.782259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.782259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.582259 (E_RNA) where: Base-Base interactions energy: -836.109 where: short stacking energy: -344.732 Base-Backbone interact. energy: -1.607 local terms energy: -351.866747 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -103.075 Dist. restrs. and SS energy: -223.200 (S_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: 138 Temperature: 1.000000 Total energy: -1376.153884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.753884 (E_RNA) where: Base-Base interactions energy: -804.816 where: short stacking energy: -348.685 Base-Backbone interact. energy: -1.619 local terms energy: -348.319257 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -100.420 Dist. restrs. and SS energy: -221.400 (S_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: -1368.812726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.812726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.812726 (E_RNA) where: Base-Base interactions energy: -792.332 where: short stacking energy: -355.620 Base-Backbone interact. energy: -1.446 local terms energy: -359.034568 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -106.021 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1290.991755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.991755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.391755 (E_RNA) where: Base-Base interactions energy: -745.711 where: short stacking energy: -312.734 Base-Backbone interact. energy: -2.512 local terms energy: -323.168745 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -95.644 Dist. restrs. and SS energy: -219.600 (S_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: 138 Temperature: 1.150000 Total energy: -1219.033193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.033193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.033193 (E_RNA) where: Base-Base interactions energy: -705.736 where: short stacking energy: -296.874 Base-Backbone interact. energy: -2.796 local terms energy: -294.502070 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -74.695 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -78.668 Dist. restrs. and SS energy: -216.000 (S_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: 138 Temperature: 1.200000 Total energy: -1263.363306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.363306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.763306 (E_RNA) where: Base-Base interactions energy: -725.692 where: short stacking energy: -309.291 Base-Backbone interact. energy: -1.124 local terms energy: -316.947831 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -92.287 Dist. restrs. and SS energy: -219.600 (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: 138 Temperature: 1.250000 Total energy: -1236.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.898517 (E_RNA) where: Base-Base interactions energy: -707.933 where: short stacking energy: -306.298 Base-Backbone interact. energy: -0.675 local terms energy: -306.291184 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -91.818 Dist. restrs. and SS energy: -221.400 (S_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: -1160.081886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.081886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.881886 (E_RNA) where: Base-Base interactions energy: -642.742 where: short stacking energy: -260.810 Base-Backbone interact. energy: -1.451 local terms energy: -292.688714 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -223.200 (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: 138 Temperature: 1.350000 Total energy: -1159.167721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.167721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.167721 (E_RNA) where: Base-Base interactions energy: -659.629 where: short stacking energy: -259.856 Base-Backbone interact. energy: -1.728 local terms energy: -281.810988 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -73.002 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1467.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.818173 (E_RNA) where: Base-Base interactions energy: -867.924 where: short stacking energy: -371.814 Base-Backbone interact. energy: -1.761 local terms energy: -378.132802 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -81.513 flat angles P-C4'-P energy: -57.840 tors. eta vs tors. theta energy: -114.570 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1394.181972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.181972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.981972 (E_RNA) where: Base-Base interactions energy: -827.948 where: short stacking energy: -343.494 Base-Backbone interact. energy: -2.392 local terms energy: -349.642677 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -92.125 Dist. restrs. and SS energy: -214.200 (S_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: 139 Temperature: 1.000000 Total energy: -1394.185465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.185465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.185465 (E_RNA) where: Base-Base interactions energy: -817.355 where: short stacking energy: -349.692 Base-Backbone interact. energy: -1.483 local terms energy: -359.347351 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1319.837858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.837858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.237858 (E_RNA) where: Base-Base interactions energy: -759.172 where: short stacking energy: -353.373 Base-Backbone interact. energy: 1.504 local terms energy: -342.570080 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -101.332 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1353.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.150992 (E_RNA) where: Base-Base interactions energy: -781.661 where: short stacking energy: -341.636 Base-Backbone interact. energy: -2.265 local terms energy: -348.225105 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1257.301644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.301644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.101644 (E_RNA) where: Base-Base interactions energy: -729.700 where: short stacking energy: -302.703 Base-Backbone interact. energy: -1.664 local terms energy: -311.737270 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -70.325 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -87.225 Dist. restrs. and SS energy: -214.200 (S_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: 139 Temperature: 1.200000 Total energy: -1252.754949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.754949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.954949 (E_RNA) where: Base-Base interactions energy: -717.807 where: short stacking energy: -296.444 Base-Backbone interact. energy: 0.812 local terms energy: -317.959986 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -65.673 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -90.645 Dist. restrs. and SS energy: -217.800 (S_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: 139 Temperature: 1.250000 Total energy: -1178.989919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.989919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.189919 (E_RNA) where: Base-Base interactions energy: -654.621 where: short stacking energy: -288.608 Base-Backbone interact. energy: -2.288 local terms energy: -304.280501 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -68.919 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: -217.800 (S_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: 139 Temperature: 1.300000 Total energy: -1146.521510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.521510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.121510 (E_RNA) where: Base-Base interactions energy: -656.178 where: short stacking energy: -277.944 Base-Backbone interact. energy: -0.359 local terms energy: -277.585330 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -85.121 Dist. restrs. and SS energy: -212.400 (S_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: 139 Temperature: 1.350000 Total energy: -1126.625307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.625307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.225307 (E_RNA) where: Base-Base interactions energy: -638.800 where: short stacking energy: -253.997 Base-Backbone interact. energy: -0.500 local terms energy: -265.925540 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1475.756421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.756421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.356421 (E_RNA) where: Base-Base interactions energy: -881.234 where: short stacking energy: -376.896 Base-Backbone interact. energy: -2.001 local terms energy: -371.121762 where: bonds (distance) C4'-P energy: -70.095 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -59.501 tors. eta vs tors. theta energy: -109.000 Dist. restrs. and SS energy: -221.400 (S_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: 140 Temperature: 0.950000 Total energy: -1396.750512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.750512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.350512 (E_RNA) where: Base-Base interactions energy: -832.784 where: short stacking energy: -336.737 Base-Backbone interact. energy: -0.970 local terms energy: -341.596983 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -74.745 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -91.060 Dist. restrs. and SS energy: -221.400 (S_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: 140 Temperature: 1.000000 Total energy: -1375.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.824753 (E_RNA) where: Base-Base interactions energy: -807.777 where: short stacking energy: -354.279 Base-Backbone interact. energy: -1.801 local terms energy: -346.247166 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -103.323 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1310.219628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.219628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.019628 (E_RNA) where: Base-Base interactions energy: -761.611 where: short stacking energy: -328.789 Base-Backbone interact. energy: -0.388 local terms energy: -325.020220 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -68.418 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -98.493 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1342.348423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.348423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.748423 (E_RNA) where: Base-Base interactions energy: -767.209 where: short stacking energy: -336.634 Base-Backbone interact. energy: -1.533 local terms energy: -354.005876 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -74.282 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: -219.600 (S_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: 140 Temperature: 1.150000 Total energy: -1274.873894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.873894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.273894 (E_RNA) where: Base-Base interactions energy: -754.250 where: short stacking energy: -312.087 Base-Backbone interact. energy: -1.207 local terms energy: -299.817426 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -89.280 Dist. restrs. and SS energy: -219.600 (S_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: 140 Temperature: 1.200000 Total energy: -1286.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.926981 (E_RNA) where: Base-Base interactions energy: -746.067 where: short stacking energy: -327.453 Base-Backbone interact. energy: -0.721 local terms energy: -320.139030 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1188.079805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.079805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.879805 (E_RNA) where: Base-Base interactions energy: -649.056 where: short stacking energy: -265.242 Base-Backbone interact. energy: -1.050 local terms energy: -314.773814 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -69.582 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -80.139 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1153.835174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.835174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.035174 (E_RNA) where: Base-Base interactions energy: -660.632 where: short stacking energy: -272.313 Base-Backbone interact. energy: -1.540 local terms energy: -282.862898 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: -208.800 (S_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: 140 Temperature: 1.350000 Total energy: -1137.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.381884 (E_RNA) where: Base-Base interactions energy: -638.975 where: short stacking energy: -271.117 Base-Backbone interact. energy: -1.138 local terms energy: -279.269099 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1474.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.360932 (E_RNA) where: Base-Base interactions energy: -879.981 where: short stacking energy: -368.117 Base-Backbone interact. energy: -1.473 local terms energy: -371.906744 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -113.251 Dist. restrs. and SS energy: -221.400 (S_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: 141 Temperature: 0.950000 Total energy: -1382.403456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.403456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.203456 (E_RNA) where: Base-Base interactions energy: -810.317 where: short stacking energy: -334.587 Base-Backbone interact. energy: -0.810 local terms energy: -348.076337 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -97.987 Dist. restrs. and SS energy: -223.200 (S_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: 141 Temperature: 1.000000 Total energy: -1382.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.943689 (E_RNA) where: Base-Base interactions energy: -809.737 where: short stacking energy: -328.208 Base-Backbone interact. energy: -0.119 local terms energy: -353.087358 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -81.506 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1309.720332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.720332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.120332 (E_RNA) where: Base-Base interactions energy: -751.911 where: short stacking energy: -324.369 Base-Backbone interact. energy: -1.426 local terms energy: -336.783427 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1346.061053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.061053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.661053 (E_RNA) where: Base-Base interactions energy: -773.695 where: short stacking energy: -329.044 Base-Backbone interact. energy: -2.743 local terms energy: -348.222288 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -106.871 Dist. restrs. and SS energy: -221.400 (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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1272.300438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.300438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.900438 (E_RNA) where: Base-Base interactions energy: -739.943 where: short stacking energy: -327.762 Base-Backbone interact. energy: -1.437 local terms energy: -309.521155 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: -221.400 (S_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: 141 Temperature: 1.200000 Total energy: -1254.523526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.523526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.323526 (E_RNA) where: Base-Base interactions energy: -726.596 where: short stacking energy: -299.651 Base-Backbone interact. energy: -2.639 local terms energy: -311.088865 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1193.302594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.302594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.702594 (E_RNA) where: Base-Base interactions energy: -696.162 where: short stacking energy: -284.457 Base-Backbone interact. energy: -2.150 local terms energy: -275.390250 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: -219.600 (S_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: 141 Temperature: 1.300000 Total energy: -1148.573817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.573817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.973817 (E_RNA) where: Base-Base interactions energy: -634.769 where: short stacking energy: -264.962 Base-Backbone interact. energy: -1.528 local terms energy: -292.677062 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: -219.600 (S_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: 141 Temperature: 1.350000 Total energy: -1200.242517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.242517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.842517 (E_RNA) where: Base-Base interactions energy: -676.212 where: short stacking energy: -286.092 Base-Backbone interact. energy: 0.673 local terms energy: -303.302997 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -66.882 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1466.548836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.548836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.348836 (E_RNA) where: Base-Base interactions energy: -873.793 where: short stacking energy: -377.146 Base-Backbone interact. energy: -1.454 local terms energy: -368.102235 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -67.707 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -108.649 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1416.290871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.890871 (E_RNA) where: Base-Base interactions energy: -814.358 where: short stacking energy: -348.176 Base-Backbone interact. energy: -1.623 local terms energy: -378.910294 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -71.111 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -61.884 tors. eta vs tors. theta energy: -103.528 Dist. restrs. and SS energy: -221.400 (S_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: 142 Temperature: 1.000000 Total energy: -1378.195106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.195106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.795106 (E_RNA) where: Base-Base interactions energy: -822.917 where: short stacking energy: -361.500 Base-Backbone interact. energy: 0.499 local terms energy: -334.377023 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -98.491 Dist. restrs. and SS energy: -221.400 (S_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: 142 Temperature: 1.050000 Total energy: -1301.752459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.752459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.352459 (E_RNA) where: Base-Base interactions energy: -735.177 where: short stacking energy: -323.608 Base-Backbone interact. energy: -0.108 local terms energy: -345.067586 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -92.986 Dist. restrs. and SS energy: -221.400 (S_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: 142 Temperature: 1.100000 Total energy: -1339.621696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.621696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.421696 (E_RNA) where: Base-Base interactions energy: -774.545 where: short stacking energy: -336.498 Base-Backbone interact. energy: -1.305 local terms energy: -340.571825 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -95.387 Dist. restrs. and SS energy: -223.200 (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: 142 Temperature: 1.150000 Total energy: -1292.553275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.553275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.153275 (E_RNA) where: Base-Base interactions energy: -756.341 where: short stacking energy: -316.772 Base-Backbone interact. energy: -2.824 local terms energy: -311.987936 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -87.080 Dist. restrs. and SS energy: -221.400 (S_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: 142 Temperature: 1.200000 Total energy: -1267.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.727069 (E_RNA) where: Base-Base interactions energy: -744.839 where: short stacking energy: -318.403 Base-Backbone interact. energy: -1.283 local terms energy: -305.604996 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: -216.000 (S_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: -1194.791320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.791320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.191320 (E_RNA) where: Base-Base interactions energy: -692.929 where: short stacking energy: -306.220 Base-Backbone interact. energy: -0.573 local terms energy: -290.689047 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -81.509 Dist. restrs. and SS energy: -210.600 (S_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: 142 Temperature: 1.300000 Total energy: -1159.415033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.415033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.815033 (E_RNA) where: Base-Base interactions energy: -671.061 where: short stacking energy: -284.920 Base-Backbone interact. energy: -0.954 local terms energy: -267.799698 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: -219.600 (S_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: 142 Temperature: 1.350000 Total energy: -1139.106039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.106039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.106039 (E_RNA) where: Base-Base interactions energy: -657.966 where: short stacking energy: -271.771 Base-Backbone interact. energy: 0.089 local terms energy: -265.229141 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1479.748270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.748270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.548270 (E_RNA) where: Base-Base interactions energy: -873.072 where: short stacking energy: -379.045 Base-Backbone interact. energy: -2.030 local terms energy: -381.445540 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -109.804 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1423.076079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.076079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.676079 (E_RNA) where: Base-Base interactions energy: -836.681 where: short stacking energy: -355.914 Base-Backbone interact. energy: 0.213 local terms energy: -365.208594 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -73.434 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -106.195 Dist. restrs. and SS energy: -221.400 (S_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: 143 Temperature: 1.000000 Total energy: -1386.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.523553 (E_RNA) where: Base-Base interactions energy: -801.098 where: short stacking energy: -327.422 Base-Backbone interact. energy: -1.566 local terms energy: -360.859792 where: bonds (distance) C4'-P energy: -69.890 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -97.924 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1294.224370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.224370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.824370 (E_RNA) where: Base-Base interactions energy: -746.741 where: short stacking energy: -323.252 Base-Backbone interact. energy: -1.791 local terms energy: -324.292145 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: -221.400 (S_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: 143 Temperature: 1.100000 Total energy: -1311.035234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.035234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.635234 (E_RNA) where: Base-Base interactions energy: -750.865 where: short stacking energy: -335.013 Base-Backbone interact. energy: -3.665 local terms energy: -335.104740 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -105.579 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1256.398844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.398844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.998844 (E_RNA) where: Base-Base interactions energy: -723.685 where: short stacking energy: -292.654 Base-Backbone interact. energy: 4.064 local terms energy: -315.377527 where: bonds (distance) C4'-P energy: -68.055 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -84.276 Dist. restrs. and SS energy: -221.400 (S_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: 143 Temperature: 1.200000 Total energy: -1251.790958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.790958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.590958 (E_RNA) where: Base-Base interactions energy: -705.183 where: short stacking energy: -313.522 Base-Backbone interact. energy: -1.792 local terms energy: -330.615761 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -93.651 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1199.568630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.568630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.568630 (E_RNA) where: Base-Base interactions energy: -695.244 where: short stacking energy: -279.227 Base-Backbone interact. energy: -2.600 local terms energy: -285.724171 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: -216.000 (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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1148.026620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.026620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.826620 (E_RNA) where: Base-Base interactions energy: -658.165 where: short stacking energy: -259.966 Base-Backbone interact. energy: -0.477 local terms energy: -275.184035 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1160.320750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.320750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.120750 (E_RNA) where: Base-Base interactions energy: -650.857 where: short stacking energy: -275.851 Base-Backbone interact. energy: -0.467 local terms energy: -294.796228 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: -214.200 (S_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: 144 Temperature: 0.900000 Total energy: -1471.828735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.828735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.628735 (E_RNA) where: Base-Base interactions energy: -863.802 where: short stacking energy: -363.725 Base-Backbone interact. energy: 1.890 local terms energy: -386.716430 where: bonds (distance) C4'-P energy: -71.502 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -108.718 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1395.200051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.200051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.000051 (E_RNA) where: Base-Base interactions energy: -805.915 where: short stacking energy: -331.681 Base-Backbone interact. energy: -0.123 local terms energy: -365.962391 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: -223.200 (S_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: 144 Temperature: 1.000000 Total energy: -1392.026521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.026521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.426521 (E_RNA) where: Base-Base interactions energy: -823.561 where: short stacking energy: -336.040 Base-Backbone interact. energy: -1.659 local terms energy: -347.206443 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -95.069 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1320.290816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.290816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.690816 (E_RNA) where: Base-Base interactions energy: -764.819 where: short stacking energy: -314.694 Base-Backbone interact. energy: -2.498 local terms energy: -333.374051 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -94.595 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1320.700762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.700762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.500762 (E_RNA) where: Base-Base interactions energy: -763.652 where: short stacking energy: -322.835 Base-Backbone interact. energy: -0.027 local terms energy: -333.821840 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1291.081798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.081798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.081798 (E_RNA) where: Base-Base interactions energy: -732.523 where: short stacking energy: -320.037 Base-Backbone interact. energy: -0.400 local terms energy: -342.158514 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -99.842 Dist. restrs. and SS energy: -216.000 (S_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: 144 Temperature: 1.200000 Total energy: -1246.772394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.772394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.372394 (E_RNA) where: Base-Base interactions energy: -705.604 where: short stacking energy: -296.836 Base-Backbone interact. energy: -0.416 local terms energy: -328.352562 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: -212.400 (S_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: 144 Temperature: 1.250000 Total energy: -1215.191695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.591695 (E_RNA) where: Base-Base interactions energy: -699.875 where: short stacking energy: -305.216 Base-Backbone interact. energy: -1.662 local terms energy: -294.054309 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: -219.600 (S_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: -1156.762946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.762946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.962946 (E_RNA) where: Base-Base interactions energy: -666.433 where: short stacking energy: -280.313 Base-Backbone interact. energy: 3.619 local terms energy: -276.149508 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: -217.800 (S_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: 144 Temperature: 1.350000 Total energy: -1114.052512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.052512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.652512 (E_RNA) where: Base-Base interactions energy: -624.619 where: short stacking energy: -246.588 Base-Backbone interact. energy: -2.190 local terms energy: -265.842894 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1472.437161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.237161 (E_RNA) where: Base-Base interactions energy: -872.029 where: short stacking energy: -374.941 Base-Backbone interact. energy: -2.480 local terms energy: -374.727663 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -59.419 tors. eta vs tors. theta energy: -108.799 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1426.780058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.780058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.380058 (E_RNA) where: Base-Base interactions energy: -836.224 where: short stacking energy: -354.473 Base-Backbone interact. energy: -1.838 local terms energy: -367.318328 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -110.358 Dist. restrs. and SS energy: -221.400 (S_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: 145 Temperature: 1.000000 Total energy: -1392.328366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.328366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.928366 (E_RNA) where: Base-Base interactions energy: -821.241 where: short stacking energy: -345.277 Base-Backbone interact. energy: -1.580 local terms energy: -348.107464 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -103.085 Dist. restrs. and SS energy: -221.400 (S_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: 145 Temperature: 1.050000 Total energy: -1346.838057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.838057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.238057 (E_RNA) where: Base-Base interactions energy: -781.987 where: short stacking energy: -336.163 Base-Backbone interact. energy: -2.508 local terms energy: -342.742843 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -96.999 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1333.724353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.724353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.124353 (E_RNA) where: Base-Base interactions energy: -781.199 where: short stacking energy: -333.317 Base-Backbone interact. energy: -2.748 local terms energy: -330.177401 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -103.212 Dist. restrs. and SS energy: -219.600 (S_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: 145 Temperature: 1.150000 Total energy: -1290.735076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.735076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.735076 (E_RNA) where: Base-Base interactions energy: -743.643 where: short stacking energy: -327.002 Base-Backbone interact. energy: -1.715 local terms energy: -329.377047 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: -216.000 (S_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: 145 Temperature: 1.200000 Total energy: -1226.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.227689 (E_RNA) where: Base-Base interactions energy: -715.362 where: short stacking energy: -307.157 Base-Backbone interact. energy: -1.046 local terms energy: -290.819981 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -89.267 Dist. restrs. and SS energy: -219.600 (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: 145 Temperature: 1.250000 Total energy: -1263.385993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.385993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.185993 (E_RNA) where: Base-Base interactions energy: -732.484 where: short stacking energy: -315.528 Base-Backbone interact. energy: -1.423 local terms energy: -306.278687 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1173.801312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.801312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.201312 (E_RNA) where: Base-Base interactions energy: -668.364 where: short stacking energy: -285.210 Base-Backbone interact. energy: -0.840 local terms energy: -293.997096 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -68.480 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: -210.600 (S_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: 145 Temperature: 1.350000 Total energy: -1135.924122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.924122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.924122 (E_RNA) where: Base-Base interactions energy: -652.098 where: short stacking energy: -267.642 Base-Backbone interact. energy: -1.287 local terms energy: -266.539270 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1467.440584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.440584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.040584 (E_RNA) where: Base-Base interactions energy: -870.483 where: short stacking energy: -371.516 Base-Backbone interact. energy: -1.973 local terms energy: -373.584753 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -109.693 Dist. restrs. and SS energy: -221.400 (S_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: 146 Temperature: 0.950000 Total energy: -1441.194020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.194020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.194020 (E_RNA) where: Base-Base interactions energy: -850.847 where: short stacking energy: -366.255 Base-Backbone interact. energy: -1.497 local terms energy: -372.850206 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -55.743 tors. eta vs tors. theta energy: -111.642 Dist. restrs. and SS energy: -216.000 (S_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: 146 Temperature: 1.000000 Total energy: -1396.162851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.162851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.562851 (E_RNA) where: Base-Base interactions energy: -818.849 where: short stacking energy: -343.006 Base-Backbone interact. energy: -2.937 local terms energy: -354.776782 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -57.837 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1346.354291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.354291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.554291 (E_RNA) where: Base-Base interactions energy: -790.480 where: short stacking energy: -337.743 Base-Backbone interact. energy: 0.111 local terms energy: -338.185583 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -76.661 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -95.553 Dist. restrs. and SS energy: -217.800 (S_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: 146 Temperature: 1.100000 Total energy: -1302.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.773946 (E_RNA) where: Base-Base interactions energy: -759.557 where: short stacking energy: -310.770 Base-Backbone interact. energy: -0.397 local terms energy: -320.819893 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -67.374 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -96.556 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1315.639744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.639744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.839744 (E_RNA) where: Base-Base interactions energy: -766.802 where: short stacking energy: -319.357 Base-Backbone interact. energy: -1.490 local terms energy: -329.547992 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -100.071 Dist. restrs. and SS energy: -217.800 (S_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: 146 Temperature: 1.200000 Total energy: -1294.519030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.519030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.319030 (E_RNA) where: Base-Base interactions energy: -748.511 where: short stacking energy: -328.611 Base-Backbone interact. energy: 0.167 local terms energy: -322.974995 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: -223.200 (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: 146 Temperature: 1.250000 Total energy: -1219.992598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.992598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.592598 (E_RNA) where: Base-Base interactions energy: -687.538 where: short stacking energy: -293.477 Base-Backbone interact. energy: -1.295 local terms energy: -309.759300 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -82.971 Dist. restrs. and SS energy: -221.400 (S_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: 146 Temperature: 1.300000 Total energy: -1134.128289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.128289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.328289 (E_RNA) where: Base-Base interactions energy: -643.302 where: short stacking energy: -263.101 Base-Backbone interact. energy: -0.140 local terms energy: -281.886395 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: -208.800 (S_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: 146 Temperature: 1.350000 Total energy: -1142.694138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.694138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.294138 (E_RNA) where: Base-Base interactions energy: -633.950 where: short stacking energy: -258.619 Base-Backbone interact. energy: -0.595 local terms energy: -295.749297 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -86.047 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1469.514275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.514275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.314275 (E_RNA) where: Base-Base interactions energy: -871.801 where: short stacking energy: -362.598 Base-Backbone interact. energy: -2.988 local terms energy: -371.525047 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -59.720 tors. eta vs tors. theta energy: -103.525 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1416.808637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.808637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.408637 (E_RNA) where: Base-Base interactions energy: -816.945 where: short stacking energy: -356.499 Base-Backbone interact. energy: -1.587 local terms energy: -376.876521 where: bonds (distance) C4'-P energy: -68.302 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -114.792 Dist. restrs. and SS energy: -221.400 (S_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: 147 Temperature: 1.000000 Total energy: -1398.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.564761 (E_RNA) where: Base-Base interactions energy: -829.359 where: short stacking energy: -345.010 Base-Backbone interact. energy: -1.624 local terms energy: -346.581601 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -75.022 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -96.907 Dist. restrs. and SS energy: -221.400 (S_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: 147 Temperature: 1.050000 Total energy: -1322.185140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.185140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.385140 (E_RNA) where: Base-Base interactions energy: -764.531 where: short stacking energy: -319.528 Base-Backbone interact. energy: -1.651 local terms energy: -338.203284 where: bonds (distance) C4'-P energy: -66.767 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -90.452 Dist. restrs. and SS energy: -217.800 (S_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: 147 Temperature: 1.100000 Total energy: -1304.042784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.042784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.442784 (E_RNA) where: Base-Base interactions energy: -750.981 where: short stacking energy: -331.392 Base-Backbone interact. energy: -1.771 local terms energy: -331.690741 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -95.973 Dist. restrs. and SS energy: -219.600 (S_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: 147 Temperature: 1.150000 Total energy: -1300.505124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.505124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.305124 (E_RNA) where: Base-Base interactions energy: -752.712 where: short stacking energy: -315.431 Base-Backbone interact. energy: -0.537 local terms energy: -324.055457 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -95.369 Dist. restrs. and SS energy: -223.200 (S_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: 147 Temperature: 1.200000 Total energy: -1251.109190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.109190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.709190 (E_RNA) where: Base-Base interactions energy: -701.407 where: short stacking energy: -309.096 Base-Backbone interact. energy: -0.885 local terms energy: -327.416998 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -91.831 Dist. restrs. and SS energy: -221.400 (S_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: 147 Temperature: 1.250000 Total energy: -1194.899211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.899211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.099211 (E_RNA) where: Base-Base interactions energy: -678.755 where: short stacking energy: -276.919 Base-Backbone interact. energy: -0.183 local terms energy: -298.160579 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -88.636 Dist. restrs. and SS energy: -217.800 (S_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: 147 Temperature: 1.300000 Total energy: -1191.083973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.083973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.083973 (E_RNA) where: Base-Base interactions energy: -695.502 where: short stacking energy: -307.781 Base-Backbone interact. energy: -0.213 local terms energy: -279.368644 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: -216.000 (S_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: 147 Temperature: 1.350000 Total energy: -1169.579202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.179202 (E_RNA) where: Base-Base interactions energy: -665.636 where: short stacking energy: -277.165 Base-Backbone interact. energy: -1.657 local terms energy: -280.886307 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1458.195041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.195041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.995041 (E_RNA) where: Base-Base interactions energy: -855.134 where: short stacking energy: -376.865 Base-Backbone interact. energy: -4.279 local terms energy: -375.582673 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -77.318 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -110.965 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1410.960261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.960261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.760261 (E_RNA) where: Base-Base interactions energy: -822.590 where: short stacking energy: -365.939 Base-Backbone interact. energy: -1.559 local terms energy: -363.611368 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -72.553 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -110.166 Dist. restrs. and SS energy: -223.200 (S_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: 148 Temperature: 1.000000 Total energy: -1377.368670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.368670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.168670 (E_RNA) where: Base-Base interactions energy: -821.281 where: short stacking energy: -337.908 Base-Backbone interact. energy: -1.261 local terms energy: -331.626583 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -69.900 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: -223.200 (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: 148 Temperature: 1.050000 Total energy: -1343.619069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.619069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.219069 (E_RNA) where: Base-Base interactions energy: -785.283 where: short stacking energy: -339.616 Base-Backbone interact. energy: -1.830 local terms energy: -335.106099 where: bonds (distance) C4'-P energy: -65.407 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: -221.400 (S_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: 148 Temperature: 1.100000 Total energy: -1309.048052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.048052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.448052 (E_RNA) where: Base-Base interactions energy: -756.608 where: short stacking energy: -335.533 Base-Backbone interact. energy: -1.624 local terms energy: -331.216125 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: -219.600 (S_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: 148 Temperature: 1.150000 Total energy: -1292.409512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.409512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.809512 (E_RNA) where: Base-Base interactions energy: -750.538 where: short stacking energy: -315.038 Base-Backbone interact. energy: -2.050 local terms energy: -320.221679 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -99.731 Dist. restrs. and SS energy: -219.600 (S_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: 148 Temperature: 1.200000 Total energy: -1233.709970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.709970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.109970 (E_RNA) where: Base-Base interactions energy: -702.177 where: short stacking energy: -301.572 Base-Backbone interact. energy: -0.761 local terms energy: -311.171402 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -84.462 Dist. restrs. and SS energy: -219.600 (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: 148 Temperature: 1.250000 Total energy: -1251.618586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.618586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.018586 (E_RNA) where: Base-Base interactions energy: -739.996 where: short stacking energy: -307.832 Base-Backbone interact. energy: -0.703 local terms energy: -291.319671 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -90.305 Dist. restrs. and SS energy: -219.600 (S_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: 148 Temperature: 1.300000 Total energy: -1191.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.658482 (E_RNA) where: Base-Base interactions energy: -670.066 where: short stacking energy: -277.995 Base-Backbone interact. energy: -1.008 local terms energy: -302.584635 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -80.192 Dist. restrs. and SS energy: -217.800 (S_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: 148 Temperature: 1.350000 Total energy: -1175.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.927672 (E_RNA) where: Base-Base interactions energy: -669.597 where: short stacking energy: -283.638 Base-Backbone interact. energy: -1.697 local terms energy: -284.633594 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1485.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.012153 (E_RNA) where: Base-Base interactions energy: -882.954 where: short stacking energy: -381.409 Base-Backbone interact. energy: -1.478 local terms energy: -379.580597 where: bonds (distance) C4'-P energy: -66.856 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -57.085 tors. eta vs tors. theta energy: -117.739 Dist. restrs. and SS energy: -221.400 (S_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: 149 Temperature: 0.950000 Total energy: -1442.985075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.985075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.385075 (E_RNA) where: Base-Base interactions energy: -853.176 where: short stacking energy: -376.445 Base-Backbone interact. energy: -1.001 local terms energy: -369.207819 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -73.774 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -111.155 Dist. restrs. and SS energy: -219.600 (S_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: 149 Temperature: 1.000000 Total energy: -1387.779069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.779069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.979069 (E_RNA) where: Base-Base interactions energy: -812.144 where: short stacking energy: -329.940 Base-Backbone interact. energy: -0.157 local terms energy: -357.677943 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -76.624 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -98.721 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1323.042683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.042683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.242683 (E_RNA) where: Base-Base interactions energy: -767.139 where: short stacking energy: -322.137 Base-Backbone interact. energy: -2.153 local terms energy: -335.950784 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -92.290 Dist. restrs. and SS energy: -217.800 (S_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: 149 Temperature: 1.100000 Total energy: -1319.401912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.401912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.001912 (E_RNA) where: Base-Base interactions energy: -760.967 where: short stacking energy: -311.922 Base-Backbone interact. energy: -2.094 local terms energy: -334.941408 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -67.131 flat angles C4'-P-C4' energy: -71.945 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -89.645 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1306.018922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.018922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.618922 (E_RNA) where: Base-Base interactions energy: -768.002 where: short stacking energy: -332.155 Base-Backbone interact. energy: -0.340 local terms energy: -316.276916 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: -221.400 (S_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: 149 Temperature: 1.200000 Total energy: -1253.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.462959 (E_RNA) where: Base-Base interactions energy: -732.336 where: short stacking energy: -301.125 Base-Backbone interact. energy: -1.757 local terms energy: -301.369201 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -89.151 Dist. restrs. and SS energy: -217.800 (S_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: 149 Temperature: 1.250000 Total energy: -1178.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.400990 (E_RNA) where: Base-Base interactions energy: -688.542 where: short stacking energy: -292.733 Base-Backbone interact. energy: -1.934 local terms energy: -269.924788 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: -217.800 (S_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: 149 Temperature: 1.300000 Total energy: -1206.245695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.245695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.045695 (E_RNA) where: Base-Base interactions energy: -720.243 where: short stacking energy: -296.160 Base-Backbone interact. energy: 1.398 local terms energy: -273.200344 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1151.535542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.535542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.935542 (E_RNA) where: Base-Base interactions energy: -643.928 where: short stacking energy: -259.747 Base-Backbone interact. energy: -0.494 local terms energy: -287.512751 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -79.041 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1468.793387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.793387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.593387 (E_RNA) where: Base-Base interactions energy: -862.665 where: short stacking energy: -376.785 Base-Backbone interact. energy: -3.265 local terms energy: -379.663515 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -57.845 tors. eta vs tors. theta energy: -108.023 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1427.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.145862 (E_RNA) where: Base-Base interactions energy: -858.147 where: short stacking energy: -374.713 Base-Backbone interact. energy: -0.494 local terms energy: -347.504364 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: -221.400 (S_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: 150 Temperature: 1.000000 Total energy: -1414.254498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.254498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.054498 (E_RNA) where: Base-Base interactions energy: -835.571 where: short stacking energy: -337.289 Base-Backbone interact. energy: -1.772 local terms energy: -353.711216 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -100.950 Dist. restrs. and SS energy: -223.200 (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: 150 Temperature: 1.050000 Total energy: -1376.779132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.779132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.979132 (E_RNA) where: Base-Base interactions energy: -810.805 where: short stacking energy: -359.860 Base-Backbone interact. energy: -1.153 local terms energy: -347.020782 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -95.614 Dist. restrs. and SS energy: -217.800 (S_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: 150 Temperature: 1.100000 Total energy: -1326.308208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.308208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.108208 (E_RNA) where: Base-Base interactions energy: -756.546 where: short stacking energy: -322.335 Base-Backbone interact. energy: -1.777 local terms energy: -353.785720 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: -214.200 (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: 150 Temperature: 1.150000 Total energy: -1284.184024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.184024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.784024 (E_RNA) where: Base-Base interactions energy: -747.761 where: short stacking energy: -338.412 Base-Backbone interact. energy: -0.602 local terms energy: -314.421047 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -99.994 Dist. restrs. and SS energy: -221.400 (S_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: 150 Temperature: 1.200000 Total energy: -1244.714315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.714315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.114315 (E_RNA) where: Base-Base interactions energy: -710.860 where: short stacking energy: -304.385 Base-Backbone interact. energy: 0.208 local terms energy: -314.462766 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -94.043 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1181.352583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.352583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.752583 (E_RNA) where: Base-Base interactions energy: -666.217 where: short stacking energy: -290.345 Base-Backbone interact. energy: -0.681 local terms energy: -294.854210 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: -219.600 (S_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: 150 Temperature: 1.300000 Total energy: -1211.424648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.624648 (E_RNA) where: Base-Base interactions energy: -702.691 where: short stacking energy: -275.962 Base-Backbone interact. energy: -0.259 local terms energy: -290.674166 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -84.303 Dist. restrs. and SS energy: -217.800 (S_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: 150 Temperature: 1.350000 Total energy: -1133.185715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.185715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.585715 (E_RNA) where: Base-Base interactions energy: -645.395 where: short stacking energy: -279.042 Base-Backbone interact. energy: 0.187 local terms energy: -277.377569 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1465.173218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.173218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.973218 (E_RNA) where: Base-Base interactions energy: -860.002 where: short stacking energy: -369.917 Base-Backbone interact. energy: -3.917 local terms energy: -378.054503 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -79.175 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -112.523 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1424.732738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.732738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.332738 (E_RNA) where: Base-Base interactions energy: -839.447 where: short stacking energy: -359.296 Base-Backbone interact. energy: -1.574 local terms energy: -362.311617 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -74.801 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -109.177 Dist. restrs. and SS energy: -221.400 (S_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: 151 Temperature: 1.000000 Total energy: -1394.463508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.463508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.063508 (E_RNA) where: Base-Base interactions energy: -826.669 where: short stacking energy: -328.685 Base-Backbone interact. energy: -0.747 local terms energy: -345.648016 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: -221.400 (S_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: 151 Temperature: 1.050000 Total energy: -1376.304593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.304593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.104593 (E_RNA) where: Base-Base interactions energy: -798.705 where: short stacking energy: -337.394 Base-Backbone interact. energy: -0.367 local terms energy: -354.032987 where: bonds (distance) C4'-P energy: -65.373 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: -223.200 (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: 151 Temperature: 1.100000 Total energy: -1295.699060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.699060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.499060 (E_RNA) where: Base-Base interactions energy: -739.411 where: short stacking energy: -320.572 Base-Backbone interact. energy: -2.674 local terms energy: -330.413803 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -97.981 Dist. restrs. and SS energy: -223.200 (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: 151 Temperature: 1.150000 Total energy: -1264.305284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.305284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.105284 (E_RNA) where: Base-Base interactions energy: -726.002 where: short stacking energy: -302.798 Base-Backbone interact. energy: 1.106 local terms energy: -325.210060 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: -214.200 (S_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: 151 Temperature: 1.200000 Total energy: -1207.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.914318 (E_RNA) where: Base-Base interactions energy: -686.276 where: short stacking energy: -285.403 Base-Backbone interact. energy: -1.102 local terms energy: -300.536696 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -88.174 Dist. restrs. and SS energy: -219.600 (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: 151 Temperature: 1.250000 Total energy: -1209.098089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.698089 (E_RNA) where: Base-Base interactions energy: -690.443 where: short stacking energy: -294.236 Base-Backbone interact. energy: -1.164 local terms energy: -296.090622 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: -221.400 (S_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: 151 Temperature: 1.300000 Total energy: -1151.793645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.793645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.993645 (E_RNA) where: Base-Base interactions energy: -659.241 where: short stacking energy: -276.300 Base-Backbone interact. energy: -1.534 local terms energy: -273.218523 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -74.656 Dist. restrs. and SS energy: -217.800 (S_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: 151 Temperature: 1.350000 Total energy: -1166.945949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.945949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.545949 (E_RNA) where: Base-Base interactions energy: -675.074 where: short stacking energy: -274.654 Base-Backbone interact. energy: 0.079 local terms energy: -279.551552 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: -212.400 (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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1459.228374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.228374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.428374 (E_RNA) where: Base-Base interactions energy: -857.692 where: short stacking energy: -373.728 Base-Backbone interact. energy: -1.980 local terms energy: -381.755897 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -55.997 tors. eta vs tors. theta energy: -112.020 Dist. restrs. and SS energy: -217.800 (S_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: 152 Temperature: 0.950000 Total energy: -1473.435374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.435374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.235374 (E_RNA) where: Base-Base interactions energy: -874.449 where: short stacking energy: -367.969 Base-Backbone interact. energy: -0.732 local terms energy: -375.054887 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -109.887 Dist. restrs. and SS energy: -223.200 (S_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: 152 Temperature: 1.000000 Total energy: -1401.478163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.478163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.678163 (E_RNA) where: Base-Base interactions energy: -813.866 where: short stacking energy: -348.810 Base-Backbone interact. energy: -2.397 local terms energy: -367.414730 where: bonds (distance) C4'-P energy: -74.939 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -105.944 Dist. restrs. and SS energy: -217.800 (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: 152 Temperature: 1.050000 Total energy: -1374.827964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.827964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.427964 (E_RNA) where: Base-Base interactions energy: -802.860 where: short stacking energy: -333.998 Base-Backbone interact. energy: -1.657 local terms energy: -348.911506 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -101.544 Dist. restrs. and SS energy: -221.400 (S_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: 152 Temperature: 1.100000 Total energy: -1311.547224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.547224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.947224 (E_RNA) where: Base-Base interactions energy: -732.259 where: short stacking energy: -325.027 Base-Backbone interact. energy: -0.649 local terms energy: -359.038683 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -95.801 Dist. restrs. and SS energy: -219.600 (S_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: 152 Temperature: 1.150000 Total energy: -1262.259530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.259530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.259530 (E_RNA) where: Base-Base interactions energy: -738.691 where: short stacking energy: -319.703 Base-Backbone interact. energy: -1.477 local terms energy: -306.091685 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: -216.000 (S_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: 152 Temperature: 1.200000 Total energy: -1232.242526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.242526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.442526 (E_RNA) where: Base-Base interactions energy: -705.774 where: short stacking energy: -307.076 Base-Backbone interact. energy: -1.463 local terms energy: -307.205364 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -85.698 Dist. restrs. and SS energy: -217.800 (S_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: 152 Temperature: 1.250000 Total energy: -1177.100202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.100202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.500202 (E_RNA) where: Base-Base interactions energy: -682.983 where: short stacking energy: -272.720 Base-Backbone interact. energy: 0.886 local terms energy: -275.402892 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: -219.600 (S_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: 152 Temperature: 1.300000 Total energy: -1175.364637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.364637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.764637 (E_RNA) where: Base-Base interactions energy: -674.603 where: short stacking energy: -279.562 Base-Backbone interact. energy: 1.721 local terms energy: -282.882260 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: -219.600 (S_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: 152 Temperature: 1.350000 Total energy: -1131.529097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.529097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.929097 (E_RNA) where: Base-Base interactions energy: -649.511 where: short stacking energy: -266.632 Base-Backbone interact. energy: -1.034 local terms energy: -261.384412 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1452.288648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.288648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.088648 (E_RNA) where: Base-Base interactions energy: -846.116 where: short stacking energy: -376.495 Base-Backbone interact. energy: -0.278 local terms energy: -382.694066 where: bonds (distance) C4'-P energy: -71.773 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -111.128 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1455.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.190631 (E_RNA) where: Base-Base interactions energy: -858.986 where: short stacking energy: -369.402 Base-Backbone interact. energy: 0.298 local terms energy: -375.503397 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -108.786 Dist. restrs. and SS energy: -221.400 (S_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: 153 Temperature: 1.000000 Total energy: -1385.247802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.247802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.447802 (E_RNA) where: Base-Base interactions energy: -814.242 where: short stacking energy: -354.213 Base-Backbone interact. energy: -1.947 local terms energy: -351.258437 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -65.309 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -102.833 Dist. restrs. and SS energy: -217.800 (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: 153 Temperature: 1.050000 Total energy: -1378.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.586620 (E_RNA) where: Base-Base interactions energy: -827.358 where: short stacking energy: -349.702 Base-Backbone interact. energy: -1.656 local terms energy: -331.572781 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -98.420 Dist. restrs. and SS energy: -217.800 (S_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: -1291.741478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.741478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.141478 (E_RNA) where: Base-Base interactions energy: -753.137 where: short stacking energy: -317.452 Base-Backbone interact. energy: -0.933 local terms energy: -318.070675 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -95.511 Dist. restrs. and SS energy: -219.600 (S_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: 153 Temperature: 1.150000 Total energy: -1277.252090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.252090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.652090 (E_RNA) where: Base-Base interactions energy: -731.403 where: short stacking energy: -330.926 Base-Backbone interact. energy: -0.690 local terms energy: -325.559133 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: -219.600 (S_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: 153 Temperature: 1.200000 Total energy: -1246.198919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.198919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.598919 (E_RNA) where: Base-Base interactions energy: -710.664 where: short stacking energy: -312.632 Base-Backbone interact. energy: -0.622 local terms energy: -315.312672 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -98.714 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1191.476542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.476542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.676542 (E_RNA) where: Base-Base interactions energy: -671.004 where: short stacking energy: -280.663 Base-Backbone interact. energy: 0.379 local terms energy: -303.051275 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -91.586 Dist. restrs. and SS energy: -217.800 (S_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: 153 Temperature: 1.300000 Total energy: -1170.410154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.410154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.210154 (E_RNA) where: Base-Base interactions energy: -664.742 where: short stacking energy: -271.127 Base-Backbone interact. energy: -1.583 local terms energy: -289.885880 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: -214.200 (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: 153 Temperature: 1.350000 Total energy: -1133.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.169746 (E_RNA) where: Base-Base interactions energy: -654.959 where: short stacking energy: -279.395 Base-Backbone interact. energy: 0.059 local terms energy: -259.270481 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1465.875759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.875759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.275759 (E_RNA) where: Base-Base interactions energy: -871.424 where: short stacking energy: -380.853 Base-Backbone interact. energy: -0.966 local terms energy: -373.886495 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -65.949 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -52.234 tors. eta vs tors. theta energy: -109.924 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1425.397871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.397871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.997871 (E_RNA) where: Base-Base interactions energy: -839.924 where: short stacking energy: -367.804 Base-Backbone interact. energy: -1.461 local terms energy: -362.612630 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -109.553 Dist. restrs. and SS energy: -221.400 (S_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: 154 Temperature: 1.000000 Total energy: -1390.861841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.861841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.261841 (E_RNA) where: Base-Base interactions energy: -830.065 where: short stacking energy: -343.645 Base-Backbone interact. energy: -2.372 local terms energy: -338.825050 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -97.855 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1336.049971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.049971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.649971 (E_RNA) where: Base-Base interactions energy: -772.598 where: short stacking energy: -333.902 Base-Backbone interact. energy: -1.162 local terms energy: -340.890136 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -54.779 tors. eta vs tors. theta energy: -91.829 Dist. restrs. and SS energy: -221.400 (S_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: 154 Temperature: 1.100000 Total energy: -1249.003163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.003163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.603163 (E_RNA) where: Base-Base interactions energy: -704.415 where: short stacking energy: -302.372 Base-Backbone interact. energy: -0.121 local terms energy: -323.067605 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1260.170047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.170047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.370047 (E_RNA) where: Base-Base interactions energy: -711.814 where: short stacking energy: -297.307 Base-Backbone interact. energy: -0.242 local terms energy: -330.313739 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: -217.800 (S_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: 154 Temperature: 1.200000 Total energy: -1210.449385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.449385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.849385 (E_RNA) where: Base-Base interactions energy: -701.595 where: short stacking energy: -285.664 Base-Backbone interact. energy: -1.203 local terms energy: -288.051959 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -81.675 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1212.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.449462 (E_RNA) where: Base-Base interactions energy: -704.975 where: short stacking energy: -295.320 Base-Backbone interact. energy: -0.882 local terms energy: -286.592842 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: -219.600 (S_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: 154 Temperature: 1.300000 Total energy: -1170.236153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.236153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.636153 (E_RNA) where: Base-Base interactions energy: -663.634 where: short stacking energy: -283.423 Base-Backbone interact. energy: -1.709 local terms energy: -285.293814 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -89.336 Dist. restrs. and SS energy: -219.600 (S_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: 154 Temperature: 1.350000 Total energy: -1168.352650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.352650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.752650 (E_RNA) where: Base-Base interactions energy: -649.606 where: short stacking energy: -279.229 Base-Backbone interact. energy: -2.505 local terms energy: -296.641460 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1482.491956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.491956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.091956 (E_RNA) where: Base-Base interactions energy: -868.809 where: short stacking energy: -379.215 Base-Backbone interact. energy: -2.897 local terms energy: -389.385412 where: bonds (distance) C4'-P energy: -69.889 bonds (distance) P-C4' energy: -63.292 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -113.183 Dist. restrs. and SS energy: -221.400 (S_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: 155 Temperature: 0.950000 Total energy: -1427.960105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.560105 (E_RNA) where: Base-Base interactions energy: -833.505 where: short stacking energy: -359.756 Base-Backbone interact. energy: -3.610 local terms energy: -369.444685 where: bonds (distance) C4'-P energy: -61.054 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -112.136 Dist. restrs. and SS energy: -221.400 (S_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: 155 Temperature: 1.000000 Total energy: -1401.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.830337 (E_RNA) where: Base-Base interactions energy: -835.566 where: short stacking energy: -349.489 Base-Backbone interact. energy: 0.158 local terms energy: -342.422829 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -95.979 Dist. restrs. and SS energy: -223.200 (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: 155 Temperature: 1.050000 Total energy: -1358.943308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.943308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.543308 (E_RNA) where: Base-Base interactions energy: -776.507 where: short stacking energy: -331.785 Base-Backbone interact. energy: -0.516 local terms energy: -360.520604 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -68.509 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -103.844 Dist. restrs. and SS energy: -221.400 (S_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: 155 Temperature: 1.100000 Total energy: -1312.635040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.635040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.435040 (E_RNA) where: Base-Base interactions energy: -751.162 where: short stacking energy: -325.573 Base-Backbone interact. energy: -2.963 local terms energy: -335.309832 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -94.501 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1253.766156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.766156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.166156 (E_RNA) where: Base-Base interactions energy: -707.373 where: short stacking energy: -294.009 Base-Backbone interact. energy: -1.485 local terms energy: -325.308789 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -55.209 tors. eta vs tors. theta energy: -87.693 Dist. restrs. and SS energy: -219.600 (S_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: 155 Temperature: 1.200000 Total energy: -1242.258388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.258388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.858388 (E_RNA) where: Base-Base interactions energy: -713.686 where: short stacking energy: -296.553 Base-Backbone interact. energy: -2.289 local terms energy: -304.883871 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: -221.400 (S_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: -1193.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.807782 (E_RNA) where: Base-Base interactions energy: -685.457 where: short stacking energy: -283.878 Base-Backbone interact. energy: 2.548 local terms energy: -286.899586 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1152.831196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.831196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.831196 (E_RNA) where: Base-Base interactions energy: -659.005 where: short stacking energy: -270.788 Base-Backbone interact. energy: -0.516 local terms energy: -277.309884 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: -216.000 (S_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: 155 Temperature: 1.350000 Total energy: -1134.482537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.482537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.082537 (E_RNA) where: Base-Base interactions energy: -637.612 where: short stacking energy: -261.300 Base-Backbone interact. energy: -0.328 local terms energy: -284.142491 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1472.916907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.916907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.716907 (E_RNA) where: Base-Base interactions energy: -857.392 where: short stacking energy: -380.370 Base-Backbone interact. energy: -3.501 local terms energy: -388.823954 where: bonds (distance) C4'-P energy: -74.597 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -57.895 tors. eta vs tors. theta energy: -114.461 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1422.367080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.367080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.767080 (E_RNA) where: Base-Base interactions energy: -819.138 where: short stacking energy: -366.783 Base-Backbone interact. energy: -2.134 local terms energy: -381.495180 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -111.481 Dist. restrs. and SS energy: -219.600 (S_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: 156 Temperature: 1.000000 Total energy: -1397.199044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.199044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.199044 (E_RNA) where: Base-Base interactions energy: -838.020 where: short stacking energy: -356.400 Base-Backbone interact. energy: -1.949 local terms energy: -341.230274 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -70.178 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1346.902183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.902183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.702183 (E_RNA) where: Base-Base interactions energy: -781.693 where: short stacking energy: -343.186 Base-Backbone interact. energy: -2.885 local terms energy: -339.124277 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -98.647 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1308.605821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.605821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.805821 (E_RNA) where: Base-Base interactions energy: -761.791 where: short stacking energy: -330.715 Base-Backbone interact. energy: -1.624 local terms energy: -327.390243 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: -217.800 (S_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: 156 Temperature: 1.150000 Total energy: -1266.901391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.901391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.901391 (E_RNA) where: Base-Base interactions energy: -734.049 where: short stacking energy: -317.150 Base-Backbone interact. energy: 0.046 local terms energy: -316.898865 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: -216.000 (S_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: 156 Temperature: 1.200000 Total energy: -1240.851928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.851928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.651928 (E_RNA) where: Base-Base interactions energy: -705.701 where: short stacking energy: -301.383 Base-Backbone interact. energy: -1.955 local terms energy: -309.995642 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -88.378 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1180.384401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.384401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.984401 (E_RNA) where: Base-Base interactions energy: -649.856 where: short stacking energy: -279.840 Base-Backbone interact. energy: 1.567 local terms energy: -310.695146 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: -221.400 (S_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: 156 Temperature: 1.300000 Total energy: -1159.113929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.113929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.313929 (E_RNA) where: Base-Base interactions energy: -668.524 where: short stacking energy: -281.926 Base-Backbone interact. energy: 0.122 local terms energy: -272.911455 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: -217.800 (S_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: 156 Temperature: 1.350000 Total energy: -1115.628393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.628393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.828393 (E_RNA) where: Base-Base interactions energy: -648.721 where: short stacking energy: -267.990 Base-Backbone interact. energy: 3.658 local terms energy: -252.765393 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1488.856271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.856271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.656271 (E_RNA) where: Base-Base interactions energy: -864.994 where: short stacking energy: -383.169 Base-Backbone interact. energy: -3.157 local terms energy: -397.505443 where: bonds (distance) C4'-P energy: -68.990 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -76.353 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -114.179 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1435.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.615124 (E_RNA) where: Base-Base interactions energy: -840.380 where: short stacking energy: -362.165 Base-Backbone interact. energy: -1.782 local terms energy: -371.453374 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -54.172 tors. eta vs tors. theta energy: -108.107 Dist. restrs. and SS energy: -221.400 (S_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: 157 Temperature: 1.000000 Total energy: -1399.441151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.441151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.241151 (E_RNA) where: Base-Base interactions energy: -828.271 where: short stacking energy: -351.227 Base-Backbone interact. energy: -3.485 local terms energy: -344.485286 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -67.182 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -103.994 Dist. restrs. and SS energy: -223.200 (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: 157 Temperature: 1.050000 Total energy: -1341.965246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.965246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.965246 (E_RNA) where: Base-Base interactions energy: -780.415 where: short stacking energy: -322.371 Base-Backbone interact. energy: -0.086 local terms energy: -345.464780 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -70.849 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: -216.000 (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: 157 Temperature: 1.100000 Total energy: -1295.839435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.839435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.039435 (E_RNA) where: Base-Base interactions energy: -747.339 where: short stacking energy: -327.275 Base-Backbone interact. energy: 1.006 local terms energy: -331.706368 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -78.855 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -92.654 Dist. restrs. and SS energy: -217.800 (S_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: 157 Temperature: 1.150000 Total energy: -1233.313246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.313246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.713246 (E_RNA) where: Base-Base interactions energy: -722.705 where: short stacking energy: -297.757 Base-Backbone interact. energy: -0.762 local terms energy: -290.246953 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: -219.600 (S_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: 157 Temperature: 1.200000 Total energy: -1238.837313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.837313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.237313 (E_RNA) where: Base-Base interactions energy: -708.834 where: short stacking energy: -308.046 Base-Backbone interact. energy: -1.362 local terms energy: -309.040962 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1160.452019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.452019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.052019 (E_RNA) where: Base-Base interactions energy: -681.376 where: short stacking energy: -281.081 Base-Backbone interact. energy: -0.768 local terms energy: -256.907332 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -221.400 (S_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: 157 Temperature: 1.300000 Total energy: -1177.015440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.015440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.015440 (E_RNA) where: Base-Base interactions energy: -677.696 where: short stacking energy: -277.419 Base-Backbone interact. energy: 5.941 local terms energy: -289.259968 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: -216.000 (S_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: 157 Temperature: 1.350000 Total energy: -1159.509835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.509835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.309835 (E_RNA) where: Base-Base interactions energy: -678.540 where: short stacking energy: -297.752 Base-Backbone interact. energy: -1.362 local terms energy: -265.408004 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: -214.200 (S_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: 158 Temperature: 0.900000 Total energy: -1445.936618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.936618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.136618 (E_RNA) where: Base-Base interactions energy: -835.683 where: short stacking energy: -375.223 Base-Backbone interact. energy: -3.663 local terms energy: -388.790454 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -57.762 tors. eta vs tors. theta energy: -116.137 Dist. restrs. and SS energy: -217.800 (S_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: 158 Temperature: 0.950000 Total energy: -1435.191427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.191427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.591427 (E_RNA) where: Base-Base interactions energy: -851.577 where: short stacking energy: -365.493 Base-Backbone interact. energy: -1.012 local terms energy: -363.002157 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -109.734 Dist. restrs. and SS energy: -219.600 (S_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: 158 Temperature: 1.000000 Total energy: -1383.522920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.522920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.122920 (E_RNA) where: Base-Base interactions energy: -804.533 where: short stacking energy: -359.353 Base-Backbone interact. energy: -2.577 local terms energy: -355.012872 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -104.478 Dist. restrs. and SS energy: -221.400 (S_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: -1359.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.300352 (E_RNA) where: Base-Base interactions energy: -805.354 where: short stacking energy: -353.814 Base-Backbone interact. energy: -1.996 local terms energy: -328.950224 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -74.893 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -95.170 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1299.424658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.424658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.024658 (E_RNA) where: Base-Base interactions energy: -769.689 where: short stacking energy: -314.847 Base-Backbone interact. energy: -1.010 local terms energy: -307.325903 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -92.360 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1295.299712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.299712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.899712 (E_RNA) where: Base-Base interactions energy: -736.884 where: short stacking energy: -306.272 Base-Backbone interact. energy: -0.944 local terms energy: -336.071815 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: -221.400 (S_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: 158 Temperature: 1.200000 Total energy: -1248.258174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.258174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.258174 (E_RNA) where: Base-Base interactions energy: -728.377 where: short stacking energy: -307.569 Base-Backbone interact. energy: -0.507 local terms energy: -303.373607 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: -216.000 (S_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: 158 Temperature: 1.250000 Total energy: -1184.730964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.930964 (E_RNA) where: Base-Base interactions energy: -678.343 where: short stacking energy: -279.893 Base-Backbone interact. energy: 0.414 local terms energy: -289.001719 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: -217.800 (S_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: 158 Temperature: 1.300000 Total energy: -1180.032727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.032727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.232727 (E_RNA) where: Base-Base interactions energy: -676.026 where: short stacking energy: -280.256 Base-Backbone interact. energy: -0.586 local terms energy: -285.620375 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -80.409 Dist. restrs. and SS energy: -217.800 (S_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: -1165.109495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.109495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.709495 (E_RNA) where: Base-Base interactions energy: -655.239 where: short stacking energy: -278.183 Base-Backbone interact. energy: 1.841 local terms energy: -290.311522 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -82.541 Dist. restrs. and SS energy: -221.400 (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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1447.311446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.311446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.111446 (E_RNA) where: Base-Base interactions energy: -846.041 where: short stacking energy: -379.899 Base-Backbone interact. energy: -1.441 local terms energy: -376.628940 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -112.811 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1429.886647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.886647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.086647 (E_RNA) where: Base-Base interactions energy: -862.993 where: short stacking energy: -372.570 Base-Backbone interact. energy: 1.511 local terms energy: -350.603835 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -107.917 Dist. restrs. and SS energy: -217.800 (S_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: 159 Temperature: 1.000000 Total energy: -1391.126227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.526227 (E_RNA) where: Base-Base interactions energy: -797.939 where: short stacking energy: -352.033 Base-Backbone interact. energy: -2.349 local terms energy: -371.238383 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -110.913 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1368.916296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.916296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.516296 (E_RNA) where: Base-Base interactions energy: -797.688 where: short stacking energy: -345.003 Base-Backbone interact. energy: -2.016 local terms energy: -347.811775 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: -221.400 (S_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: 159 Temperature: 1.100000 Total energy: -1310.276007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.276007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.676007 (E_RNA) where: Base-Base interactions energy: -768.765 where: short stacking energy: -321.735 Base-Backbone interact. energy: -1.031 local terms energy: -320.880039 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -92.800 Dist. restrs. and SS energy: -219.600 (S_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: 159 Temperature: 1.150000 Total energy: -1257.445227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.445227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.845227 (E_RNA) where: Base-Base interactions energy: -716.547 where: short stacking energy: -305.868 Base-Backbone interact. energy: -1.832 local terms energy: -319.465467 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -78.224 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -87.614 Dist. restrs. and SS energy: -219.600 (S_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: 159 Temperature: 1.200000 Total energy: -1247.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.433435 (E_RNA) where: Base-Base interactions energy: -711.472 where: short stacking energy: -289.730 Base-Backbone interact. energy: -1.896 local terms energy: -314.066130 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -67.395 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1202.124140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.124140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.924140 (E_RNA) where: Base-Base interactions energy: -676.534 where: short stacking energy: -287.147 Base-Backbone interact. energy: -1.249 local terms energy: -310.140603 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -84.975 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1155.536147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.536147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.936147 (E_RNA) where: Base-Base interactions energy: -648.900 where: short stacking energy: -278.769 Base-Backbone interact. energy: -1.199 local terms energy: -285.837727 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -78.811 Dist. restrs. and SS energy: -219.600 (S_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: -1196.089283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.089283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.889283 (E_RNA) where: Base-Base interactions energy: -703.835 where: short stacking energy: -303.131 Base-Backbone interact. energy: -0.715 local terms energy: -277.339408 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: -214.200 (S_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: 160 Temperature: 0.900000 Total energy: -1480.936336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.936336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.936336 (E_RNA) where: Base-Base interactions energy: -879.288 where: short stacking energy: -376.824 Base-Backbone interact. energy: -1.586 local terms energy: -384.063148 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -82.566 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -114.548 Dist. restrs. and SS energy: -216.000 (S_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: 160 Temperature: 0.950000 Total energy: -1417.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.089110 (E_RNA) where: Base-Base interactions energy: -824.244 where: short stacking energy: -359.372 Base-Backbone interact. energy: -2.861 local terms energy: -370.983243 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -57.202 tors. eta vs tors. theta energy: -116.173 Dist. restrs. and SS energy: -219.600 (S_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: 160 Temperature: 1.000000 Total energy: -1389.446207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.446207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.846207 (E_RNA) where: Base-Base interactions energy: -799.547 where: short stacking energy: -365.214 Base-Backbone interact. energy: -0.998 local terms energy: -369.300765 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -108.274 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1366.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.504695 (E_RNA) where: Base-Base interactions energy: -810.653 where: short stacking energy: -341.448 Base-Backbone interact. energy: 0.299 local terms energy: -336.150901 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -95.246 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1292.515047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.515047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.915047 (E_RNA) where: Base-Base interactions energy: -746.793 where: short stacking energy: -326.427 Base-Backbone interact. energy: -1.802 local terms energy: -324.320043 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: -219.600 (S_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: 160 Temperature: 1.150000 Total energy: -1279.174156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.174156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.974156 (E_RNA) where: Base-Base interactions energy: -755.857 where: short stacking energy: -309.318 Base-Backbone interact. energy: -2.447 local terms energy: -306.669298 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: -214.200 (S_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: 160 Temperature: 1.200000 Total energy: -1249.029557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.029557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.829557 (E_RNA) where: Base-Base interactions energy: -718.688 where: short stacking energy: -314.581 Base-Backbone interact. energy: 1.174 local terms energy: -317.315471 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -80.054 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -94.085 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1187.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.692489 (E_RNA) where: Base-Base interactions energy: -684.475 where: short stacking energy: -280.196 Base-Backbone interact. energy: -1.543 local terms energy: -285.674274 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1190.668527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.668527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.868527 (E_RNA) where: Base-Base interactions energy: -677.728 where: short stacking energy: -282.635 Base-Backbone interact. energy: 2.554 local terms energy: -297.694381 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -85.865 Dist. restrs. and SS energy: -217.800 (S_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: 160 Temperature: 1.350000 Total energy: -1140.948647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.948647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.948647 (E_RNA) where: Base-Base interactions energy: -651.561 where: short stacking energy: -274.242 Base-Backbone interact. energy: -1.180 local terms energy: -272.207606 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1459.207926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.207926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.807926 (E_RNA) where: Base-Base interactions energy: -870.103 where: short stacking energy: -359.765 Base-Backbone interact. energy: -3.769 local terms energy: -363.935628 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: -221.400 (S_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: 161 Temperature: 0.950000 Total energy: -1416.879776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.879776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.279776 (E_RNA) where: Base-Base interactions energy: -839.321 where: short stacking energy: -361.505 Base-Backbone interact. energy: -2.442 local terms energy: -355.516647 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -76.198 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -107.384 Dist. restrs. and SS energy: -219.600 (S_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: -1384.110575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.110575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.710575 (E_RNA) where: Base-Base interactions energy: -806.988 where: short stacking energy: -348.735 Base-Backbone interact. energy: -1.669 local terms energy: -354.053875 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -97.526 Dist. restrs. and SS energy: -221.400 (S_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: 161 Temperature: 1.050000 Total energy: -1388.263719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.263719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.463719 (E_RNA) where: Base-Base interactions energy: -819.458 where: short stacking energy: -349.544 Base-Backbone interact. energy: -3.702 local terms energy: -347.302886 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -106.546 Dist. restrs. and SS energy: -217.800 (S_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: 161 Temperature: 1.100000 Total energy: -1296.588670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.588670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.988670 (E_RNA) where: Base-Base interactions energy: -737.236 where: short stacking energy: -334.361 Base-Backbone interact. energy: -1.387 local terms energy: -338.366449 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -98.686 Dist. restrs. and SS energy: -219.600 (S_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: 161 Temperature: 1.150000 Total energy: -1283.454879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.454879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.654879 (E_RNA) where: Base-Base interactions energy: -726.322 where: short stacking energy: -310.107 Base-Backbone interact. energy: -1.021 local terms energy: -338.312328 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -104.378 Dist. restrs. and SS energy: -217.800 (S_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: 161 Temperature: 1.200000 Total energy: -1251.619717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.619717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.419717 (E_RNA) where: Base-Base interactions energy: -722.848 where: short stacking energy: -294.538 Base-Backbone interact. energy: -1.861 local terms energy: -303.711523 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: -223.200 (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: 161 Temperature: 1.250000 Total energy: -1201.574270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.574270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.974270 (E_RNA) where: Base-Base interactions energy: -686.491 where: short stacking energy: -278.490 Base-Backbone interact. energy: -1.532 local terms energy: -293.951333 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: -219.600 (S_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: 161 Temperature: 1.300000 Total energy: -1157.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.799437 (E_RNA) where: Base-Base interactions energy: -657.156 where: short stacking energy: -265.423 Base-Backbone interact. energy: -1.772 local terms energy: -280.871770 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: -217.800 (S_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: 161 Temperature: 1.350000 Total energy: -1180.788825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.788825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.388825 (E_RNA) where: Base-Base interactions energy: -682.568 where: short stacking energy: -294.081 Base-Backbone interact. energy: -0.665 local terms energy: -276.156153 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1462.572664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.572664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.172664 (E_RNA) where: Base-Base interactions energy: -864.821 where: short stacking energy: -362.467 Base-Backbone interact. energy: -1.028 local terms energy: -375.324389 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -72.302 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -113.869 Dist. restrs. and SS energy: -221.400 (S_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: 162 Temperature: 0.950000 Total energy: -1422.923157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.923157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.123157 (E_RNA) where: Base-Base interactions energy: -825.990 where: short stacking energy: -362.799 Base-Backbone interact. energy: -2.084 local terms energy: -377.049655 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -113.319 Dist. restrs. and SS energy: -217.800 (S_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: -1388.929813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.929813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.129813 (E_RNA) where: Base-Base interactions energy: -824.908 where: short stacking energy: -359.775 Base-Backbone interact. energy: -2.202 local terms energy: -344.019265 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -68.187 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -99.210 Dist. restrs. and SS energy: -217.800 (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: 162 Temperature: 1.050000 Total energy: -1361.692493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.692493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.492493 (E_RNA) where: Base-Base interactions energy: -795.834 where: short stacking energy: -346.770 Base-Backbone interact. energy: 1.409 local terms energy: -344.067010 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -100.594 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1301.471449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.471449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.671449 (E_RNA) where: Base-Base interactions energy: -747.632 where: short stacking energy: -320.788 Base-Backbone interact. energy: -0.954 local terms energy: -335.085830 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -98.507 Dist. restrs. and SS energy: -217.800 (S_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: 162 Temperature: 1.150000 Total energy: -1286.919145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.719145 (E_RNA) where: Base-Base interactions energy: -748.265 where: short stacking energy: -331.713 Base-Backbone interact. energy: -0.903 local terms energy: -314.551487 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: -223.200 (S_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: -1237.399192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.399192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.599192 (E_RNA) where: Base-Base interactions energy: -697.763 where: short stacking energy: -298.308 Base-Backbone interact. energy: 2.029 local terms energy: -323.865153 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: -217.800 (S_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: 162 Temperature: 1.250000 Total energy: -1201.036876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.036876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.236876 (E_RNA) where: Base-Base interactions energy: -681.599 where: short stacking energy: -277.683 Base-Backbone interact. energy: -0.513 local terms energy: -301.125260 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -82.681 Dist. restrs. and SS energy: -217.800 (S_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: 162 Temperature: 1.300000 Total energy: -1170.621363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.621363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.621363 (E_RNA) where: Base-Base interactions energy: -691.895 where: short stacking energy: -296.348 Base-Backbone interact. energy: 0.194 local terms energy: -262.919443 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1159.245706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.245706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.045706 (E_RNA) where: Base-Base interactions energy: -664.798 where: short stacking energy: -291.615 Base-Backbone interact. energy: -0.881 local terms energy: -270.366564 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: -223.200 (S_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: 163 Temperature: 0.900000 Total energy: -1471.884284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.884284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.484284 (E_RNA) where: Base-Base interactions energy: -868.369 where: short stacking energy: -386.264 Base-Backbone interact. energy: -1.461 local terms energy: -380.654991 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -78.120 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -114.294 Dist. restrs. and SS energy: -221.400 (S_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: 163 Temperature: 0.950000 Total energy: -1426.412349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.412349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.812349 (E_RNA) where: Base-Base interactions energy: -828.634 where: short stacking energy: -371.856 Base-Backbone interact. energy: -1.760 local terms energy: -376.418590 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -113.057 Dist. restrs. and SS energy: -219.600 (S_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: -1394.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.566904 (E_RNA) where: Base-Base interactions energy: -817.391 where: short stacking energy: -346.087 Base-Backbone interact. energy: -2.598 local terms energy: -351.578018 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -103.380 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1351.071848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.071848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.871848 (E_RNA) where: Base-Base interactions energy: -783.789 where: short stacking energy: -327.717 Base-Backbone interact. energy: 0.141 local terms energy: -344.224027 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -94.639 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1319.607646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.607646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.407646 (E_RNA) where: Base-Base interactions energy: -763.103 where: short stacking energy: -327.716 Base-Backbone interact. energy: -1.050 local terms energy: -332.254283 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -99.670 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1242.707812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.707812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.107812 (E_RNA) where: Base-Base interactions energy: -696.578 where: short stacking energy: -298.353 Base-Backbone interact. energy: -2.435 local terms energy: -324.095003 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: -219.600 (S_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: 163 Temperature: 1.200000 Total energy: -1234.203661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.203661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.403661 (E_RNA) where: Base-Base interactions energy: -710.136 where: short stacking energy: -312.933 Base-Backbone interact. energy: -0.354 local terms energy: -305.913597 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -90.579 Dist. restrs. and SS energy: -217.800 (S_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: 163 Temperature: 1.250000 Total energy: -1171.831610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.831610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.831610 (E_RNA) where: Base-Base interactions energy: -664.921 where: short stacking energy: -264.013 Base-Backbone interact. energy: -0.675 local terms energy: -290.236420 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -73.911 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1157.685024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.685024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.085024 (E_RNA) where: Base-Base interactions energy: -642.287 where: short stacking energy: -271.138 Base-Backbone interact. energy: -1.529 local terms energy: -294.268719 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1148.093295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.093295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.693295 (E_RNA) where: Base-Base interactions energy: -642.213 where: short stacking energy: -272.117 Base-Backbone interact. energy: -1.647 local terms energy: -282.833693 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1466.054928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.054928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.654928 (E_RNA) where: Base-Base interactions energy: -848.402 where: short stacking energy: -366.038 Base-Backbone interact. energy: -1.993 local terms energy: -394.260011 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -61.581 tors. eta vs tors. theta energy: -113.024 Dist. restrs. and SS energy: -221.400 (S_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: 164 Temperature: 0.950000 Total energy: -1419.150133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.150133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.550133 (E_RNA) where: Base-Base interactions energy: -844.301 where: short stacking energy: -353.058 Base-Backbone interact. energy: -2.690 local terms energy: -352.559492 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -107.466 Dist. restrs. and SS energy: -219.600 (S_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: -1377.892760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.892760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.892760 (E_RNA) where: Base-Base interactions energy: -806.479 where: short stacking energy: -355.356 Base-Backbone interact. energy: -1.701 local terms energy: -353.712981 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -110.138 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1374.732241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.732241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.332241 (E_RNA) where: Base-Base interactions energy: -813.988 where: short stacking energy: -354.776 Base-Backbone interact. energy: -0.964 local terms energy: -338.380066 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -97.881 Dist. restrs. and SS energy: -221.400 (S_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: 164 Temperature: 1.100000 Total energy: -1336.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.867740 (E_RNA) where: Base-Base interactions energy: -779.998 where: short stacking energy: -329.224 Base-Backbone interact. energy: -1.251 local terms energy: -337.618049 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -99.024 Dist. restrs. and SS energy: -217.800 (S_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: 164 Temperature: 1.150000 Total energy: -1247.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.888711 (E_RNA) where: Base-Base interactions energy: -722.879 where: short stacking energy: -299.759 Base-Backbone interact. energy: -1.298 local terms energy: -305.711073 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: -217.800 (S_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: 164 Temperature: 1.200000 Total energy: -1217.073488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.073488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.473488 (E_RNA) where: Base-Base interactions energy: -680.312 where: short stacking energy: -274.875 Base-Backbone interact. energy: 2.433 local terms energy: -319.594737 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -83.827 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1189.816048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.816048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.416048 (E_RNA) where: Base-Base interactions energy: -678.175 where: short stacking energy: -290.838 Base-Backbone interact. energy: -1.671 local terms energy: -288.570373 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: -221.400 (S_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: 164 Temperature: 1.300000 Total energy: -1129.739727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.739727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.939727 (E_RNA) where: Base-Base interactions energy: -620.372 where: short stacking energy: -247.417 Base-Backbone interact. energy: 3.250 local terms energy: -294.818327 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1130.142670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.142670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.142670 (E_RNA) where: Base-Base interactions energy: -631.414 where: short stacking energy: -253.806 Base-Backbone interact. energy: -0.974 local terms energy: -281.754609 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1471.015415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.015415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.615415 (E_RNA) where: Base-Base interactions energy: -863.125 where: short stacking energy: -364.584 Base-Backbone interact. energy: -2.708 local terms energy: -383.783059 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -81.860 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -109.726 Dist. restrs. and SS energy: -221.400 (S_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: 165 Temperature: 0.950000 Total energy: -1421.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.430786 (E_RNA) where: Base-Base interactions energy: -840.495 where: short stacking energy: -359.640 Base-Backbone interact. energy: -2.530 local terms energy: -357.405796 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -55.139 tors. eta vs tors. theta energy: -103.083 Dist. restrs. and SS energy: -221.400 (S_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: 165 Temperature: 1.000000 Total energy: -1395.532980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.532980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.332980 (E_RNA) where: Base-Base interactions energy: -805.243 where: short stacking energy: -349.820 Base-Backbone interact. energy: -2.412 local terms energy: -364.678134 where: bonds (distance) C4'-P energy: -65.428 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -107.141 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1371.830273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.830273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.430273 (E_RNA) where: Base-Base interactions energy: -803.315 where: short stacking energy: -350.819 Base-Backbone interact. energy: -1.818 local terms energy: -345.297345 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -67.040 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -103.963 Dist. restrs. and SS energy: -221.400 (S_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: 165 Temperature: 1.100000 Total energy: -1328.350757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.350757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.950757 (E_RNA) where: Base-Base interactions energy: -788.155 where: short stacking energy: -329.649 Base-Backbone interact. energy: -1.745 local terms energy: -317.050825 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1230.012825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.012825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.612825 (E_RNA) where: Base-Base interactions energy: -705.306 where: short stacking energy: -298.473 Base-Backbone interact. energy: -1.147 local terms energy: -302.160061 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: -221.400 (S_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: 165 Temperature: 1.200000 Total energy: -1228.441947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.441947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.641947 (E_RNA) where: Base-Base interactions energy: -701.865 where: short stacking energy: -290.579 Base-Backbone interact. energy: 0.223 local terms energy: -308.999775 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: -217.800 (S_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: 165 Temperature: 1.250000 Total energy: -1169.784335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.784335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.784335 (E_RNA) where: Base-Base interactions energy: -651.824 where: short stacking energy: -279.834 Base-Backbone interact. energy: -0.872 local terms energy: -301.087847 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1155.914308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.914308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.114308 (E_RNA) where: Base-Base interactions energy: -652.086 where: short stacking energy: -264.329 Base-Backbone interact. energy: -0.328 local terms energy: -285.700454 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -74.826 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1125.231285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.231285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.231285 (E_RNA) where: Base-Base interactions energy: -645.278 where: short stacking energy: -263.902 Base-Backbone interact. energy: -0.671 local terms energy: -263.281782 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1476.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.450696 (E_RNA) where: Base-Base interactions energy: -876.717 where: short stacking energy: -376.144 Base-Backbone interact. energy: -2.311 local terms energy: -374.422245 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -77.493 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -116.402 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1430.642800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.642800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.042800 (E_RNA) where: Base-Base interactions energy: -818.904 where: short stacking energy: -348.482 Base-Backbone interact. energy: -2.560 local terms energy: -389.578525 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -106.478 Dist. restrs. and SS energy: -219.600 (S_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: 166 Temperature: 1.000000 Total energy: -1377.534957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.534957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.334957 (E_RNA) where: Base-Base interactions energy: -797.479 where: short stacking energy: -347.798 Base-Backbone interact. energy: -2.000 local terms energy: -354.855771 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -67.326 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -109.591 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1377.095251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.095251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.695251 (E_RNA) where: Base-Base interactions energy: -804.575 where: short stacking energy: -354.070 Base-Backbone interact. energy: -0.762 local terms energy: -350.358131 where: bonds (distance) C4'-P energy: -63.440 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -104.238 Dist. restrs. and SS energy: -221.400 (S_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: 166 Temperature: 1.100000 Total energy: -1343.708222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.708222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.308222 (E_RNA) where: Base-Base interactions energy: -791.470 where: short stacking energy: -332.955 Base-Backbone interact. energy: -2.118 local terms energy: -328.719502 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -104.130 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1253.417426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.417426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.817426 (E_RNA) where: Base-Base interactions energy: -711.371 where: short stacking energy: -312.910 Base-Backbone interact. energy: -1.474 local terms energy: -320.973254 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -67.603 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -90.750 Dist. restrs. and SS energy: -219.600 (S_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: 166 Temperature: 1.200000 Total energy: -1225.669959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.669959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.469959 (E_RNA) where: Base-Base interactions energy: -716.451 where: short stacking energy: -306.651 Base-Backbone interact. energy: -0.685 local terms energy: -285.334443 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1179.630985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.630985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.830985 (E_RNA) where: Base-Base interactions energy: -673.525 where: short stacking energy: -265.795 Base-Backbone interact. energy: -1.688 local terms energy: -286.617304 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: -217.800 (S_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: 166 Temperature: 1.300000 Total energy: -1174.739155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.739155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.139155 (E_RNA) where: Base-Base interactions energy: -641.863 where: short stacking energy: -272.871 Base-Backbone interact. energy: -1.021 local terms energy: -312.254873 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -67.328 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: -219.600 (S_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: 166 Temperature: 1.350000 Total energy: -1135.283689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.083689 (E_RNA) where: Base-Base interactions energy: -661.692 where: short stacking energy: -282.515 Base-Backbone interact. energy: -1.502 local terms energy: -266.889067 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: -205.200 (S_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: 167 Temperature: 0.900000 Total energy: -1464.740328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.740328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.540328 (E_RNA) where: Base-Base interactions energy: -866.607 where: short stacking energy: -370.318 Base-Backbone interact. energy: -1.634 local terms energy: -373.299291 where: bonds (distance) C4'-P energy: -68.082 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -110.498 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1417.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.058423 (E_RNA) where: Base-Base interactions energy: -835.734 where: short stacking energy: -343.565 Base-Backbone interact. energy: -1.081 local terms energy: -359.244130 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -103.673 Dist. restrs. and SS energy: -221.400 (S_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: 167 Temperature: 1.000000 Total energy: -1373.114672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.114672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.714672 (E_RNA) where: Base-Base interactions energy: -791.464 where: short stacking energy: -348.461 Base-Backbone interact. energy: -3.245 local terms energy: -357.005611 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -63.324 tors. eta vs tors. theta energy: -99.091 Dist. restrs. and SS energy: -221.400 (S_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: 167 Temperature: 1.050000 Total energy: -1357.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.574215 (E_RNA) where: Base-Base interactions energy: -794.995 where: short stacking energy: -358.385 Base-Backbone interact. energy: -1.093 local terms energy: -338.486365 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -107.561 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1331.742529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.542529 (E_RNA) where: Base-Base interactions energy: -793.105 where: short stacking energy: -332.591 Base-Backbone interact. energy: -1.035 local terms energy: -314.402233 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -93.208 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1283.518374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.518374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.918374 (E_RNA) where: Base-Base interactions energy: -737.453 where: short stacking energy: -328.429 Base-Backbone interact. energy: 0.162 local terms energy: -326.627847 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -92.216 Dist. restrs. and SS energy: -219.600 (S_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: 167 Temperature: 1.200000 Total energy: -1221.297542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.297542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.897542 (E_RNA) where: Base-Base interactions energy: -704.121 where: short stacking energy: -293.274 Base-Backbone interact. energy: -2.483 local terms energy: -293.293833 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: -221.400 (S_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: 167 Temperature: 1.250000 Total energy: -1200.814395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.814395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.014395 (E_RNA) where: Base-Base interactions energy: -687.834 where: short stacking energy: -291.939 Base-Backbone interact. energy: -1.206 local terms energy: -293.974968 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: -217.800 (S_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: 167 Temperature: 1.300000 Total energy: -1141.950699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.950699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.150699 (E_RNA) where: Base-Base interactions energy: -669.905 where: short stacking energy: -268.993 Base-Backbone interact. energy: -1.200 local terms energy: -253.045986 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -217.800 (S_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: 167 Temperature: 1.350000 Total energy: -1179.709411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.709411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.509411 (E_RNA) where: Base-Base interactions energy: -665.008 where: short stacking energy: -271.313 Base-Backbone interact. energy: -1.460 local terms energy: -290.041372 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: -223.200 (S_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: 168 Temperature: 0.900000 Total energy: -1461.632893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.632893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.432893 (E_RNA) where: Base-Base interactions energy: -868.237 where: short stacking energy: -360.665 Base-Backbone interact. energy: -1.777 local terms energy: -368.419182 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -105.774 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1420.567519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.567519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.367519 (E_RNA) where: Base-Base interactions energy: -816.390 where: short stacking energy: -349.384 Base-Backbone interact. energy: -5.111 local terms energy: -375.866538 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -78.497 flat angles P-C4'-P energy: -57.939 tors. eta vs tors. theta energy: -105.607 Dist. restrs. and SS energy: -223.200 (S_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: 168 Temperature: 1.000000 Total energy: -1362.571564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.571564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.971564 (E_RNA) where: Base-Base interactions energy: -799.179 where: short stacking energy: -336.755 Base-Backbone interact. energy: -3.025 local terms energy: -340.767768 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1359.690225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.690225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.490225 (E_RNA) where: Base-Base interactions energy: -814.259 where: short stacking energy: -339.875 Base-Backbone interact. energy: 0.903 local terms energy: -323.134034 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -103.580 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1326.495693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.495693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.295693 (E_RNA) where: Base-Base interactions energy: -773.364 where: short stacking energy: -317.335 Base-Backbone interact. energy: -1.295 local terms energy: -328.637470 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1278.618878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.618878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.218878 (E_RNA) where: Base-Base interactions energy: -736.605 where: short stacking energy: -311.426 Base-Backbone interact. energy: -2.075 local terms energy: -318.539785 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: -221.400 (S_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: 168 Temperature: 1.200000 Total energy: -1211.704858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.704858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.104858 (E_RNA) where: Base-Base interactions energy: -674.713 where: short stacking energy: -281.387 Base-Backbone interact. energy: -1.753 local terms energy: -315.637984 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: -219.600 (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: 168 Temperature: 1.250000 Total energy: -1188.551282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.551282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.951282 (E_RNA) where: Base-Base interactions energy: -668.253 where: short stacking energy: -279.840 Base-Backbone interact. energy: -0.752 local terms energy: -299.946300 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -77.990 Dist. restrs. and SS energy: -219.600 (S_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: 168 Temperature: 1.300000 Total energy: -1200.962215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.962215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.162215 (E_RNA) where: Base-Base interactions energy: -682.708 where: short stacking energy: -272.070 Base-Backbone interact. energy: -0.724 local terms energy: -299.730083 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: -217.800 (S_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: 168 Temperature: 1.350000 Total energy: -1167.037724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.037724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.237724 (E_RNA) where: Base-Base interactions energy: -664.935 where: short stacking energy: -279.673 Base-Backbone interact. energy: -1.555 local terms energy: -282.747679 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1457.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.209140 (E_RNA) where: Base-Base interactions energy: -852.266 where: short stacking energy: -374.271 Base-Backbone interact. energy: 0.121 local terms energy: -386.063642 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -59.701 tors. eta vs tors. theta energy: -113.610 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1430.329573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.329573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.929573 (E_RNA) where: Base-Base interactions energy: -843.116 where: short stacking energy: -350.132 Base-Backbone interact. energy: -4.221 local terms energy: -361.592284 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -79.929 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -101.164 Dist. restrs. and SS energy: -221.400 (S_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: -1393.315982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.315982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.515982 (E_RNA) where: Base-Base interactions energy: -817.268 where: short stacking energy: -359.705 Base-Backbone interact. energy: -4.432 local terms energy: -353.815869 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1353.736880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.736880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.536880 (E_RNA) where: Base-Base interactions energy: -800.035 where: short stacking energy: -332.337 Base-Backbone interact. energy: 1.362 local terms energy: -331.864554 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1313.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.503162 (E_RNA) where: Base-Base interactions energy: -769.013 where: short stacking energy: -313.389 Base-Backbone interact. energy: -0.263 local terms energy: -324.227310 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -85.336 Dist. restrs. and SS energy: -219.600 (S_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: -1224.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.673285 (E_RNA) where: Base-Base interactions energy: -689.940 where: short stacking energy: -289.255 Base-Backbone interact. energy: -1.203 local terms energy: -313.531107 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: -219.600 (S_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: -1232.293296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.293296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.493296 (E_RNA) where: Base-Base interactions energy: -696.826 where: short stacking energy: -296.713 Base-Backbone interact. energy: -1.017 local terms energy: -316.649794 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: -217.800 (S_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: 169 Temperature: 1.250000 Total energy: -1202.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.280104 (E_RNA) where: Base-Base interactions energy: -688.925 where: short stacking energy: -302.144 Base-Backbone interact. energy: 0.222 local terms energy: -290.576325 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1177.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.777266 (E_RNA) where: Base-Base interactions energy: -686.387 where: short stacking energy: -286.643 Base-Backbone interact. energy: -0.538 local terms energy: -274.851920 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: -216.000 (S_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: 169 Temperature: 1.350000 Total energy: -1157.071595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.071595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.071595 (E_RNA) where: Base-Base interactions energy: -660.583 where: short stacking energy: -290.918 Base-Backbone interact. energy: -1.468 local terms energy: -279.020488 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -86.307 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1466.545382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.545382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.945382 (E_RNA) where: Base-Base interactions energy: -867.827 where: short stacking energy: -372.899 Base-Backbone interact. energy: -1.622 local terms energy: -377.496285 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -77.617 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -112.194 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1429.508267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.508267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.308267 (E_RNA) where: Base-Base interactions energy: -838.176 where: short stacking energy: -345.008 Base-Backbone interact. energy: -1.678 local terms energy: -366.454609 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -98.642 Dist. restrs. and SS energy: -223.200 (S_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: 170 Temperature: 1.000000 Total energy: -1389.992586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.992586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.192586 (E_RNA) where: Base-Base interactions energy: -794.601 where: short stacking energy: -344.933 Base-Backbone interact. energy: -3.360 local terms energy: -374.231181 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -79.257 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -108.360 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1334.015205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.015205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.415205 (E_RNA) where: Base-Base interactions energy: -780.927 where: short stacking energy: -331.649 Base-Backbone interact. energy: -0.811 local terms energy: -332.677488 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -101.307 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1307.864747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.864747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.264747 (E_RNA) where: Base-Base interactions energy: -763.661 where: short stacking energy: -326.493 Base-Backbone interact. energy: -0.974 local terms energy: -323.629241 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: -219.600 (S_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: 170 Temperature: 1.150000 Total energy: -1257.008031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.008031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.808031 (E_RNA) where: Base-Base interactions energy: -718.226 where: short stacking energy: -313.745 Base-Backbone interact. energy: -1.522 local terms energy: -314.059982 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: -223.200 (S_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: 170 Temperature: 1.200000 Total energy: -1249.312609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.312609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.312609 (E_RNA) where: Base-Base interactions energy: -724.702 where: short stacking energy: -305.568 Base-Backbone interact. energy: -1.065 local terms energy: -316.545564 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -97.419 Dist. restrs. and SS energy: -207.000 (S_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: 170 Temperature: 1.250000 Total energy: -1197.347975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.347975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.147975 (E_RNA) where: Base-Base interactions energy: -685.920 where: short stacking energy: -280.216 Base-Backbone interact. energy: -0.565 local terms energy: -287.662538 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1188.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.735089 (E_RNA) where: Base-Base interactions energy: -674.434 where: short stacking energy: -277.749 Base-Backbone interact. energy: 1.293 local terms energy: -297.593960 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -80.387 Dist. restrs. and SS energy: -217.800 (S_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: 170 Temperature: 1.350000 Total energy: -1177.576398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.576398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.576398 (E_RNA) where: Base-Base interactions energy: -683.924 where: short stacking energy: -277.250 Base-Backbone interact. energy: -1.194 local terms energy: -285.457785 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -87.233 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1462.516151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.516151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.116151 (E_RNA) where: Base-Base interactions energy: -864.946 where: short stacking energy: -372.295 Base-Backbone interact. energy: -1.761 local terms energy: -383.409284 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -80.069 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -112.832 Dist. restrs. and SS energy: -212.400 (S_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: 171 Temperature: 0.950000 Total energy: -1414.349443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.349443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.749443 (E_RNA) where: Base-Base interactions energy: -830.076 where: short stacking energy: -342.315 Base-Backbone interact. energy: -1.316 local terms energy: -363.357120 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -99.141 Dist. restrs. and SS energy: -219.600 (S_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: 171 Temperature: 1.000000 Total energy: -1392.322386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.322386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.122386 (E_RNA) where: Base-Base interactions energy: -821.782 where: short stacking energy: -363.002 Base-Backbone interact. energy: -2.168 local terms energy: -345.172346 where: bonds (distance) C4'-P energy: -68.695 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -102.605 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1337.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.008619 (E_RNA) where: Base-Base interactions energy: -800.350 where: short stacking energy: -343.562 Base-Backbone interact. energy: -3.835 local terms energy: -311.824114 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -97.833 Dist. restrs. and SS energy: -221.400 (S_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: 171 Temperature: 1.100000 Total energy: -1319.360736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.360736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.960736 (E_RNA) where: Base-Base interactions energy: -765.562 where: short stacking energy: -342.257 Base-Backbone interact. energy: -0.950 local terms energy: -331.448422 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -94.754 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1259.514000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.514000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.114000 (E_RNA) where: Base-Base interactions energy: -740.759 where: short stacking energy: -309.890 Base-Backbone interact. energy: -2.330 local terms energy: -295.024715 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -90.603 Dist. restrs. and SS energy: -221.400 (S_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: 171 Temperature: 1.200000 Total energy: -1236.900073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.900073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.500073 (E_RNA) where: Base-Base interactions energy: -702.804 where: short stacking energy: -293.378 Base-Backbone interact. energy: -1.015 local terms energy: -311.681611 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: -221.400 (S_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: 171 Temperature: 1.250000 Total energy: -1217.627274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.627274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.827274 (E_RNA) where: Base-Base interactions energy: -695.679 where: short stacking energy: -303.125 Base-Backbone interact. energy: -1.580 local terms energy: -302.568654 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -91.776 Dist. restrs. and SS energy: -217.800 (S_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: 171 Temperature: 1.300000 Total energy: -1187.992344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.992344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.192344 (E_RNA) where: Base-Base interactions energy: -677.941 where: short stacking energy: -286.150 Base-Backbone interact. energy: -1.677 local terms energy: -290.574627 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: -217.800 (S_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: 171 Temperature: 1.350000 Total energy: -1213.581639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.581639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.781639 (E_RNA) where: Base-Base interactions energy: -679.803 where: short stacking energy: -281.651 Base-Backbone interact. energy: -1.698 local terms energy: -314.280641 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1443.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.933194 (E_RNA) where: Base-Base interactions energy: -837.504 where: short stacking energy: -352.484 Base-Backbone interact. energy: -0.974 local terms energy: -381.455707 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -60.667 tors. eta vs tors. theta energy: -108.346 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1418.554667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.554667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.354667 (E_RNA) where: Base-Base interactions energy: -835.556 where: short stacking energy: -351.930 Base-Backbone interact. energy: -1.276 local terms energy: -358.523114 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -69.941 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -106.500 Dist. restrs. and SS energy: -223.200 (S_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: -1382.622665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.622665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.222665 (E_RNA) where: Base-Base interactions energy: -809.107 where: short stacking energy: -334.402 Base-Backbone interact. energy: 3.964 local terms energy: -356.079029 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -96.277 Dist. restrs. and SS energy: -221.400 (S_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: 172 Temperature: 1.050000 Total energy: -1349.783479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.783479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.583479 (E_RNA) where: Base-Base interactions energy: -785.953 where: short stacking energy: -332.014 Base-Backbone interact. energy: -0.966 local terms energy: -339.664241 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -93.184 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1340.189860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.189860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.789860 (E_RNA) where: Base-Base interactions energy: -771.776 where: short stacking energy: -333.742 Base-Backbone interact. energy: -2.549 local terms energy: -344.464704 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -107.847 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1274.383500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.383500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.183500 (E_RNA) where: Base-Base interactions energy: -729.509 where: short stacking energy: -305.556 Base-Backbone interact. energy: -0.436 local terms energy: -330.238530 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: -214.200 (S_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: 172 Temperature: 1.200000 Total energy: -1254.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.407214 (E_RNA) where: Base-Base interactions energy: -733.907 where: short stacking energy: -298.650 Base-Backbone interact. energy: -1.428 local terms energy: -296.072246 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: -223.200 (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: 172 Temperature: 1.250000 Total energy: -1212.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.979276 (E_RNA) where: Base-Base interactions energy: -693.252 where: short stacking energy: -289.012 Base-Backbone interact. energy: 0.481 local terms energy: -296.207786 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -90.301 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1200.029809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.029809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.029809 (E_RNA) where: Base-Base interactions energy: -678.573 where: short stacking energy: -282.148 Base-Backbone interact. energy: -0.363 local terms energy: -305.093238 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -89.427 Dist. restrs. and SS energy: -216.000 (S_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: 172 Temperature: 1.350000 Total energy: -1142.211762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.211762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.611762 (E_RNA) where: Base-Base interactions energy: -642.910 where: short stacking energy: -285.427 Base-Backbone interact. energy: -0.818 local terms energy: -278.884066 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -77.196 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1471.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.392789 (E_RNA) where: Base-Base interactions energy: -878.361 where: short stacking energy: -376.749 Base-Backbone interact. energy: -1.815 local terms energy: -370.216833 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -112.174 Dist. restrs. and SS energy: -221.400 (S_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: 173 Temperature: 0.950000 Total energy: -1419.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.788699 (E_RNA) where: Base-Base interactions energy: -846.892 where: short stacking energy: -354.113 Base-Backbone interact. energy: 0.122 local terms energy: -350.018853 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -73.464 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -105.256 Dist. restrs. and SS energy: -223.200 (S_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: 173 Temperature: 1.000000 Total energy: -1385.881969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.881969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.281969 (E_RNA) where: Base-Base interactions energy: -812.645 where: short stacking energy: -355.569 Base-Backbone interact. energy: -1.041 local terms energy: -352.596434 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -104.446 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1357.648710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.648710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.448710 (E_RNA) where: Base-Base interactions energy: -772.506 where: short stacking energy: -340.966 Base-Backbone interact. energy: -1.154 local terms energy: -360.788305 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -77.706 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -105.492 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1342.813836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.813836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.413836 (E_RNA) where: Base-Base interactions energy: -777.471 where: short stacking energy: -320.071 Base-Backbone interact. energy: 0.023 local terms energy: -343.966297 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -102.675 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1277.587853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.587853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.187853 (E_RNA) where: Base-Base interactions energy: -741.782 where: short stacking energy: -319.893 Base-Backbone interact. energy: -1.216 local terms energy: -313.189979 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: -221.400 (S_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: -1235.568122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.168122 (E_RNA) where: Base-Base interactions energy: -707.044 where: short stacking energy: -298.787 Base-Backbone interact. energy: -0.458 local terms energy: -306.666345 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -90.807 Dist. restrs. and SS energy: -221.400 (S_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: 173 Temperature: 1.250000 Total energy: -1217.022741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.022741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.222741 (E_RNA) where: Base-Base interactions energy: -696.996 where: short stacking energy: -282.362 Base-Backbone interact. energy: 0.167 local terms energy: -302.394315 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -85.287 Dist. restrs. and SS energy: -217.800 (S_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: 173 Temperature: 1.300000 Total energy: -1163.014269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.014269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.414269 (E_RNA) where: Base-Base interactions energy: -675.032 where: short stacking energy: -291.246 Base-Backbone interact. energy: 0.259 local terms energy: -268.641250 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: -219.600 (S_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: 173 Temperature: 1.350000 Total energy: -1144.298542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.698542 (E_RNA) where: Base-Base interactions energy: -647.987 where: short stacking energy: -263.970 Base-Backbone interact. energy: 2.914 local terms energy: -279.625359 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1467.948075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.948075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.348075 (E_RNA) where: Base-Base interactions energy: -865.404 where: short stacking energy: -364.005 Base-Backbone interact. energy: -3.414 local terms energy: -379.529575 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -106.097 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1405.304420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.304420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.504420 (E_RNA) where: Base-Base interactions energy: -820.419 where: short stacking energy: -357.578 Base-Backbone interact. energy: -1.131 local terms energy: -365.954674 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -107.467 Dist. restrs. and SS energy: -217.800 (S_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: 174 Temperature: 1.000000 Total energy: -1396.358161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.158161 (E_RNA) where: Base-Base interactions energy: -818.818 where: short stacking energy: -366.605 Base-Backbone interact. energy: -1.687 local terms energy: -352.652588 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -103.948 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1344.964472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.964472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.564472 (E_RNA) where: Base-Base interactions energy: -772.687 where: short stacking energy: -323.088 Base-Backbone interact. energy: -1.031 local terms energy: -349.846850 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -102.994 Dist. restrs. and SS energy: -221.400 (S_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: 174 Temperature: 1.100000 Total energy: -1345.142020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.142020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.542020 (E_RNA) where: Base-Base interactions energy: -784.340 where: short stacking energy: -321.066 Base-Backbone interact. energy: 1.141 local terms energy: -342.342730 where: bonds (distance) C4'-P energy: -63.533 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -100.122 Dist. restrs. and SS energy: -219.600 (S_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: 174 Temperature: 1.150000 Total energy: -1269.223349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.223349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.423349 (E_RNA) where: Base-Base interactions energy: -734.063 where: short stacking energy: -309.203 Base-Backbone interact. energy: -0.984 local terms energy: -316.376333 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: -217.800 (S_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: -1200.315997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.315997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.515997 (E_RNA) where: Base-Base interactions energy: -680.730 where: short stacking energy: -279.033 Base-Backbone interact. energy: -1.677 local terms energy: -300.109200 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -70.503 Dist. restrs. and SS energy: -217.800 (S_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: 174 Temperature: 1.250000 Total energy: -1221.033923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.033923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.833923 (E_RNA) where: Base-Base interactions energy: -698.151 where: short stacking energy: -299.645 Base-Backbone interact. energy: -0.794 local terms energy: -298.889447 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -88.893 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1154.422360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.422360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.222360 (E_RNA) where: Base-Base interactions energy: -646.272 where: short stacking energy: -258.911 Base-Backbone interact. energy: 2.728 local terms energy: -287.678183 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1122.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.217872 (E_RNA) where: Base-Base interactions energy: -618.255 where: short stacking energy: -269.543 Base-Backbone interact. energy: 0.804 local terms energy: -285.766513 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1472.765166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.765166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.365166 (E_RNA) where: Base-Base interactions energy: -866.291 where: short stacking energy: -364.634 Base-Backbone interact. energy: -0.826 local terms energy: -384.247967 where: bonds (distance) C4'-P energy: -64.670 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -76.941 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -110.859 Dist. restrs. and SS energy: -221.400 (S_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: 175 Temperature: 0.950000 Total energy: -1402.008669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.008669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.808669 (E_RNA) where: Base-Base interactions energy: -818.155 where: short stacking energy: -342.514 Base-Backbone interact. energy: -0.947 local terms energy: -359.706306 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -103.934 Dist. restrs. and SS energy: -223.200 (S_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: 175 Temperature: 1.000000 Total energy: -1390.524327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.524327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.924327 (E_RNA) where: Base-Base interactions energy: -813.625 where: short stacking energy: -331.905 Base-Backbone interact. energy: -0.639 local terms energy: -356.660121 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -107.723 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1335.756289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.756289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.956289 (E_RNA) where: Base-Base interactions energy: -800.604 where: short stacking energy: -331.162 Base-Backbone interact. energy: -0.962 local terms energy: -325.390653 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -72.743 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -99.082 Dist. restrs. and SS energy: -208.800 (S_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: 175 Temperature: 1.100000 Total energy: -1330.191473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.191473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.591473 (E_RNA) where: Base-Base interactions energy: -780.768 where: short stacking energy: -323.961 Base-Backbone interact. energy: -1.198 local terms energy: -328.625381 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -90.489 Dist. restrs. and SS energy: -219.600 (S_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: 175 Temperature: 1.150000 Total energy: -1274.545651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.545651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.545651 (E_RNA) where: Base-Base interactions energy: -726.406 where: short stacking energy: -306.978 Base-Backbone interact. energy: -1.846 local terms energy: -330.293179 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: -216.000 (S_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: 175 Temperature: 1.200000 Total energy: -1229.421536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.421536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.621536 (E_RNA) where: Base-Base interactions energy: -720.450 where: short stacking energy: -289.685 Base-Backbone interact. energy: -0.029 local terms energy: -291.141947 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: -217.800 (S_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: 175 Temperature: 1.250000 Total energy: -1201.836916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.836916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.636916 (E_RNA) where: Base-Base interactions energy: -685.369 where: short stacking energy: -283.023 Base-Backbone interact. energy: -1.528 local terms energy: -291.739455 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1156.535138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.535138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.335138 (E_RNA) where: Base-Base interactions energy: -649.125 where: short stacking energy: -281.212 Base-Backbone interact. energy: -1.305 local terms energy: -291.905159 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1112.301753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.301753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.101753 (E_RNA) where: Base-Base interactions energy: -632.922 where: short stacking energy: -249.527 Base-Backbone interact. energy: -1.450 local terms energy: -263.729537 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: -214.200 (S_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: 176 Temperature: 0.900000 Total energy: -1460.363137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.363137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.963137 (E_RNA) where: Base-Base interactions energy: -852.133 where: short stacking energy: -371.358 Base-Backbone interact. energy: -2.339 local terms energy: -384.491516 where: bonds (distance) C4'-P energy: -70.393 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -55.368 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: -221.400 (S_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: 176 Temperature: 0.950000 Total energy: -1406.326252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.326252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.526252 (E_RNA) where: Base-Base interactions energy: -820.725 where: short stacking energy: -364.030 Base-Backbone interact. energy: -0.273 local terms energy: -367.527854 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -106.313 Dist. restrs. and SS energy: -217.800 (S_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: 176 Temperature: 1.000000 Total energy: -1409.159501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.159501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.759501 (E_RNA) where: Base-Base interactions energy: -809.606 where: short stacking energy: -335.647 Base-Backbone interact. energy: -1.245 local terms energy: -376.908483 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -75.781 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -111.270 Dist. restrs. and SS energy: -221.400 (S_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: 176 Temperature: 1.050000 Total energy: -1333.089774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.089774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.289774 (E_RNA) where: Base-Base interactions energy: -774.270 where: short stacking energy: -336.793 Base-Backbone interact. energy: -0.758 local terms energy: -340.261727 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -100.733 Dist. restrs. and SS energy: -217.800 (S_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: 176 Temperature: 1.100000 Total energy: -1344.844236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.844236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.444236 (E_RNA) where: Base-Base interactions energy: -791.165 where: short stacking energy: -323.410 Base-Backbone interact. energy: -0.699 local terms energy: -331.580109 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1242.025895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.025895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.425895 (E_RNA) where: Base-Base interactions energy: -712.393 where: short stacking energy: -293.570 Base-Backbone interact. energy: -0.884 local terms energy: -309.149308 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -94.974 Dist. restrs. and SS energy: -219.600 (S_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: 176 Temperature: 1.200000 Total energy: -1232.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.045028 (E_RNA) where: Base-Base interactions energy: -701.949 where: short stacking energy: -292.624 Base-Backbone interact. energy: 0.369 local terms energy: -309.465133 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -93.921 Dist. restrs. and SS energy: -221.400 (S_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: -1206.215081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.215081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.815081 (E_RNA) where: Base-Base interactions energy: -695.079 where: short stacking energy: -290.285 Base-Backbone interact. energy: -3.482 local terms energy: -286.253508 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: -221.400 (S_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: 176 Temperature: 1.300000 Total energy: -1157.297762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.297762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.297762 (E_RNA) where: Base-Base interactions energy: -651.543 where: short stacking energy: -258.852 Base-Backbone interact. energy: 0.654 local terms energy: -290.408320 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -76.489 Dist. restrs. and SS energy: -216.000 (S_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: 176 Temperature: 1.350000 Total energy: -1129.010631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.010631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.610631 (E_RNA) where: Base-Base interactions energy: -641.625 where: short stacking energy: -261.301 Base-Backbone interact. energy: -2.336 local terms energy: -272.649602 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1467.004007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.004007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.404007 (E_RNA) where: Base-Base interactions energy: -858.715 where: short stacking energy: -373.839 Base-Backbone interact. energy: -2.368 local terms energy: -386.320516 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -59.882 tors. eta vs tors. theta energy: -116.368 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1410.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.992790 (E_RNA) where: Base-Base interactions energy: -814.355 where: short stacking energy: -363.612 Base-Backbone interact. energy: -0.984 local terms energy: -373.653354 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -106.907 Dist. restrs. and SS energy: -221.400 (S_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: 177 Temperature: 1.000000 Total energy: -1402.616125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.616125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.016125 (E_RNA) where: Base-Base interactions energy: -817.956 where: short stacking energy: -359.281 Base-Backbone interact. energy: -0.926 local terms energy: -364.134103 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -73.141 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -107.526 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1370.269889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.269889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.869889 (E_RNA) where: Base-Base interactions energy: -824.646 where: short stacking energy: -364.039 Base-Backbone interact. energy: -0.885 local terms energy: -323.337993 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -99.633 Dist. restrs. and SS energy: -221.400 (S_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: 177 Temperature: 1.100000 Total energy: -1326.993934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.993934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.593934 (E_RNA) where: Base-Base interactions energy: -777.591 where: short stacking energy: -329.073 Base-Backbone interact. energy: -1.932 local terms energy: -326.071174 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -91.500 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1248.585132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.585132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.385132 (E_RNA) where: Base-Base interactions energy: -705.191 where: short stacking energy: -286.466 Base-Backbone interact. energy: -1.004 local terms energy: -328.190120 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -83.206 Dist. restrs. and SS energy: -214.200 (S_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: 177 Temperature: 1.200000 Total energy: -1209.398991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.398991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.198991 (E_RNA) where: Base-Base interactions energy: -685.841 where: short stacking energy: -292.224 Base-Backbone interact. energy: -1.188 local terms energy: -299.170779 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -74.206 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: -223.200 (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: 177 Temperature: 1.250000 Total energy: -1174.738770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.738770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.138770 (E_RNA) where: Base-Base interactions energy: -652.947 where: short stacking energy: -267.984 Base-Backbone interact. energy: -1.156 local terms energy: -301.035366 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: -219.600 (S_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: 177 Temperature: 1.300000 Total energy: -1151.006413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.006413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.606413 (E_RNA) where: Base-Base interactions energy: -657.553 where: short stacking energy: -278.624 Base-Backbone interact. energy: -2.512 local terms energy: -278.541047 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: -212.400 (S_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: 177 Temperature: 1.350000 Total energy: -1122.816429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.816429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.016429 (E_RNA) where: Base-Base interactions energy: -643.310 where: short stacking energy: -275.581 Base-Backbone interact. energy: 0.534 local terms energy: -262.239793 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1481.528320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.528320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.328320 (E_RNA) where: Base-Base interactions energy: -875.628 where: short stacking energy: -367.694 Base-Backbone interact. energy: -2.285 local terms energy: -380.416010 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -80.238 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -111.377 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1410.498622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.498622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.898622 (E_RNA) where: Base-Base interactions energy: -828.852 where: short stacking energy: -363.755 Base-Backbone interact. energy: -1.447 local terms energy: -360.598879 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -80.905 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: -219.600 (S_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: 178 Temperature: 1.000000 Total energy: -1409.881743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.881743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.681743 (E_RNA) where: Base-Base interactions energy: -830.825 where: short stacking energy: -338.405 Base-Backbone interact. energy: -0.847 local terms energy: -355.009479 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -78.267 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -101.383 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1380.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.477029 (E_RNA) where: Base-Base interactions energy: -804.639 where: short stacking energy: -358.369 Base-Backbone interact. energy: -0.191 local terms energy: -354.647585 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -110.242 Dist. restrs. and SS energy: -221.400 (S_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: 178 Temperature: 1.100000 Total energy: -1308.019112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.019112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.619112 (E_RNA) where: Base-Base interactions energy: -778.382 where: short stacking energy: -326.065 Base-Backbone interact. energy: -2.750 local terms energy: -305.487180 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -89.727 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1240.672958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.672958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.872958 (E_RNA) where: Base-Base interactions energy: -719.245 where: short stacking energy: -309.643 Base-Backbone interact. energy: -0.136 local terms energy: -303.491974 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: -217.800 (S_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: 178 Temperature: 1.200000 Total energy: -1262.896261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.896261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.496261 (E_RNA) where: Base-Base interactions energy: -708.083 where: short stacking energy: -300.850 Base-Backbone interact. energy: -1.403 local terms energy: -332.010704 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: -221.400 (S_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: 178 Temperature: 1.250000 Total energy: -1197.229008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.229008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.429008 (E_RNA) where: Base-Base interactions energy: -687.587 where: short stacking energy: -281.735 Base-Backbone interact. energy: -2.951 local terms energy: -288.891196 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -217.800 (S_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: 178 Temperature: 1.300000 Total energy: -1159.082803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.082803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.482803 (E_RNA) where: Base-Base interactions energy: -663.237 where: short stacking energy: -275.645 Base-Backbone interact. energy: 0.731 local terms energy: -276.977104 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: -219.600 (S_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: 178 Temperature: 1.350000 Total energy: -1156.368027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.368027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.568027 (E_RNA) where: Base-Base interactions energy: -645.610 where: short stacking energy: -275.274 Base-Backbone interact. energy: 1.705 local terms energy: -294.662939 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1463.244789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.244789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.844789 (E_RNA) where: Base-Base interactions energy: -859.387 where: short stacking energy: -365.745 Base-Backbone interact. energy: -1.814 local terms energy: -380.643818 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -112.406 Dist. restrs. and SS energy: -221.400 (S_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: 179 Temperature: 0.950000 Total energy: -1419.960430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.960430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.760430 (E_RNA) where: Base-Base interactions energy: -843.871 where: short stacking energy: -343.822 Base-Backbone interact. energy: -1.511 local terms energy: -351.378806 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -101.251 Dist. restrs. and SS energy: -223.200 (S_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: 179 Temperature: 1.000000 Total energy: -1393.978181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.978181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.378181 (E_RNA) where: Base-Base interactions energy: -824.210 where: short stacking energy: -353.916 Base-Backbone interact. energy: -2.615 local terms energy: -347.552854 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -101.780 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1324.381359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.381359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.181359 (E_RNA) where: Base-Base interactions energy: -767.266 where: short stacking energy: -313.285 Base-Backbone interact. energy: -1.541 local terms energy: -332.374484 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1355.326100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.326100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.926100 (E_RNA) where: Base-Base interactions energy: -800.976 where: short stacking energy: -345.164 Base-Backbone interact. energy: -2.501 local terms energy: -330.449072 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -109.542 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1269.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.350574 (E_RNA) where: Base-Base interactions energy: -728.971 where: short stacking energy: -315.919 Base-Backbone interact. energy: -0.565 local terms energy: -321.814112 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -94.125 Dist. restrs. and SS energy: -217.800 (S_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: -1246.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.920029 (E_RNA) where: Base-Base interactions energy: -713.235 where: short stacking energy: -309.622 Base-Backbone interact. energy: -1.067 local terms energy: -316.617175 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -87.503 Dist. restrs. and SS energy: -216.000 (S_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: -1178.638314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.638314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.838314 (E_RNA) where: Base-Base interactions energy: -687.539 where: short stacking energy: -281.883 Base-Backbone interact. energy: -0.270 local terms energy: -273.029588 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: -217.800 (S_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: 179 Temperature: 1.300000 Total energy: -1172.769233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.769233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.369233 (E_RNA) where: Base-Base interactions energy: -667.508 where: short stacking energy: -280.420 Base-Backbone interact. energy: 0.431 local terms energy: -293.292600 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: -212.400 (S_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: 179 Temperature: 1.350000 Total energy: -1170.266603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.266603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.666603 (E_RNA) where: Base-Base interactions energy: -676.723 where: short stacking energy: -274.419 Base-Backbone interact. energy: -1.026 local terms energy: -272.918189 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1470.950227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.950227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.750227 (E_RNA) where: Base-Base interactions energy: -859.672 where: short stacking energy: -373.791 Base-Backbone interact. energy: -3.536 local terms energy: -384.543071 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -78.473 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -113.988 Dist. restrs. and SS energy: -223.200 (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: 180 Temperature: 0.950000 Total energy: -1427.496735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.496735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.096735 (E_RNA) where: Base-Base interactions energy: -832.107 where: short stacking energy: -355.145 Base-Backbone interact. energy: -1.685 local terms energy: -372.304874 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -79.602 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -106.253 Dist. restrs. and SS energy: -221.400 (S_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: 180 Temperature: 1.000000 Total energy: -1387.259700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.259700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.859700 (E_RNA) where: Base-Base interactions energy: -811.263 where: short stacking energy: -355.975 Base-Backbone interact. energy: 0.502 local terms energy: -355.098516 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -105.554 Dist. restrs. and SS energy: -221.400 (S_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: 180 Temperature: 1.050000 Total energy: -1329.666867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.666867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.866867 (E_RNA) where: Base-Base interactions energy: -768.287 where: short stacking energy: -329.627 Base-Backbone interact. energy: 0.316 local terms energy: -343.895326 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -90.278 Dist. restrs. and SS energy: -217.800 (S_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: 180 Temperature: 1.100000 Total energy: -1347.821223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.821223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.021223 (E_RNA) where: Base-Base interactions energy: -779.211 where: short stacking energy: -340.011 Base-Backbone interact. energy: -4.678 local terms energy: -346.132086 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -109.347 Dist. restrs. and SS energy: -217.800 (S_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: 180 Temperature: 1.150000 Total energy: -1269.932020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.932020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.932020 (E_RNA) where: Base-Base interactions energy: -719.711 where: short stacking energy: -325.264 Base-Backbone interact. energy: -0.308 local terms energy: -333.913566 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -95.621 Dist. restrs. and SS energy: -216.000 (S_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: 180 Temperature: 1.200000 Total energy: -1244.255387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.255387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.055387 (E_RNA) where: Base-Base interactions energy: -707.251 where: short stacking energy: -312.935 Base-Backbone interact. energy: -0.088 local terms energy: -313.716815 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -91.538 Dist. restrs. and SS energy: -223.200 (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: 180 Temperature: 1.250000 Total energy: -1189.222578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.222578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.622578 (E_RNA) where: Base-Base interactions energy: -678.186 where: short stacking energy: -275.011 Base-Backbone interact. energy: -0.979 local terms energy: -290.457347 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: -219.600 (S_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: 180 Temperature: 1.300000 Total energy: -1155.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.786674 (E_RNA) where: Base-Base interactions energy: -662.704 where: short stacking energy: -259.713 Base-Backbone interact. energy: -3.282 local terms energy: -273.800723 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: -216.000 (S_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: 180 Temperature: 1.350000 Total energy: -1137.575076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.575076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.375076 (E_RNA) where: Base-Base interactions energy: -637.302 where: short stacking energy: -275.167 Base-Backbone interact. energy: 1.607 local terms energy: -278.679641 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -75.969 Dist. restrs. and SS energy: -223.200 (S_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: 181 Temperature: 0.900000 Total energy: -1464.333017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.333017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.733017 (E_RNA) where: Base-Base interactions energy: -865.047 where: short stacking energy: -378.941 Base-Backbone interact. energy: -3.948 local terms energy: -375.737801 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -109.370 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1410.238663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.238663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.038663 (E_RNA) where: Base-Base interactions energy: -825.745 where: short stacking energy: -363.790 Base-Backbone interact. energy: -1.534 local terms energy: -359.760353 where: bonds (distance) C4'-P energy: -68.137 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -106.635 Dist. restrs. and SS energy: -223.200 (S_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: 181 Temperature: 1.000000 Total energy: -1417.569430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.569430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.169430 (E_RNA) where: Base-Base interactions energy: -834.576 where: short stacking energy: -357.527 Base-Backbone interact. energy: -1.045 local terms energy: -360.547552 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -104.493 Dist. restrs. and SS energy: -221.400 (S_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: 181 Temperature: 1.050000 Total energy: -1334.249063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.249063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.849063 (E_RNA) where: Base-Base interactions energy: -760.200 where: short stacking energy: -323.237 Base-Backbone interact. energy: -0.393 local terms energy: -352.255594 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -96.575 Dist. restrs. and SS energy: -221.400 (S_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: 181 Temperature: 1.100000 Total energy: -1329.912448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.912448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.912448 (E_RNA) where: Base-Base interactions energy: -775.632 where: short stacking energy: -337.737 Base-Backbone interact. energy: -0.950 local terms energy: -337.330782 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -96.815 Dist. restrs. and SS energy: -216.000 (S_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: 181 Temperature: 1.150000 Total energy: -1248.053513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.053513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.653513 (E_RNA) where: Base-Base interactions energy: -722.989 where: short stacking energy: -308.150 Base-Backbone interact. energy: -0.257 local terms energy: -303.407208 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: -221.400 (S_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: 181 Temperature: 1.200000 Total energy: -1264.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.376571 (E_RNA) where: Base-Base interactions energy: -740.275 where: short stacking energy: -324.648 Base-Backbone interact. energy: -0.006 local terms energy: -308.095779 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -96.038 Dist. restrs. and SS energy: -216.000 (S_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: 181 Temperature: 1.250000 Total energy: -1173.499497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.499497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.099497 (E_RNA) where: Base-Base interactions energy: -673.035 where: short stacking energy: -282.287 Base-Backbone interact. energy: -0.310 local terms energy: -278.754649 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: -221.400 (S_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: 181 Temperature: 1.300000 Total energy: -1170.497723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.497723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.297723 (E_RNA) where: Base-Base interactions energy: -682.379 where: short stacking energy: -268.206 Base-Backbone interact. energy: -0.073 local terms energy: -273.845433 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -74.783 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1125.288428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.288428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688428 (E_RNA) where: Base-Base interactions energy: -628.901 where: short stacking energy: -254.706 Base-Backbone interact. energy: -1.117 local terms energy: -275.670557 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -72.022 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1460.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.517573 (E_RNA) where: Base-Base interactions energy: -862.981 where: short stacking energy: -369.047 Base-Backbone interact. energy: -0.542 local terms energy: -375.994438 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -110.671 Dist. restrs. and SS energy: -221.400 (S_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: -1402.250247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.250247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.650247 (E_RNA) where: Base-Base interactions energy: -829.365 where: short stacking energy: -350.369 Base-Backbone interact. energy: -1.510 local terms energy: -351.775076 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -98.780 Dist. restrs. and SS energy: -219.600 (S_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: 182 Temperature: 1.000000 Total energy: -1362.877965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.877965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.277965 (E_RNA) where: Base-Base interactions energy: -814.856 where: short stacking energy: -352.577 Base-Backbone interact. energy: -2.233 local terms energy: -326.189373 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -96.685 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1387.892894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.492894 (E_RNA) where: Base-Base interactions energy: -825.927 where: short stacking energy: -346.040 Base-Backbone interact. energy: -0.684 local terms energy: -348.881831 where: bonds (distance) C4'-P energy: -67.275 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -100.839 Dist. restrs. and SS energy: -212.400 (S_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: 182 Temperature: 1.100000 Total energy: -1315.599522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.599522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.199522 (E_RNA) where: Base-Base interactions energy: -757.215 where: short stacking energy: -327.241 Base-Backbone interact. energy: -2.121 local terms energy: -334.863448 where: bonds (distance) C4'-P energy: -67.022 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -68.858 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -93.547 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1273.580601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.580601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.580601 (E_RNA) where: Base-Base interactions energy: -733.984 where: short stacking energy: -323.505 Base-Backbone interact. energy: 0.615 local terms energy: -324.212151 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -84.971 Dist. restrs. and SS energy: -216.000 (S_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: 182 Temperature: 1.200000 Total energy: -1231.091048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.091048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.091048 (E_RNA) where: Base-Base interactions energy: -707.930 where: short stacking energy: -289.907 Base-Backbone interact. energy: 0.050 local terms energy: -307.211126 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: -216.000 (S_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: 182 Temperature: 1.250000 Total energy: -1157.647667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.647667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.647667 (E_RNA) where: Base-Base interactions energy: -681.849 where: short stacking energy: -272.746 Base-Backbone interact. energy: -1.034 local terms energy: -258.764174 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1167.863221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.863221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.863221 (E_RNA) where: Base-Base interactions energy: -667.639 where: short stacking energy: -284.710 Base-Backbone interact. energy: 0.034 local terms energy: -284.258002 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: -216.000 (S_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: 182 Temperature: 1.350000 Total energy: -1108.911376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.711376 (E_RNA) where: Base-Base interactions energy: -643.737 where: short stacking energy: -287.524 Base-Backbone interact. energy: -0.191 local terms energy: -250.783512 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: -214.200 (S_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: 183 Temperature: 0.900000 Total energy: -1464.426662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.426662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.026662 (E_RNA) where: Base-Base interactions energy: -858.843 where: short stacking energy: -361.927 Base-Backbone interact. energy: -3.677 local terms energy: -380.506791 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -56.852 tors. eta vs tors. theta energy: -111.469 Dist. restrs. and SS energy: -221.400 (S_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: 183 Temperature: 0.950000 Total energy: -1404.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.425930 (E_RNA) where: Base-Base interactions energy: -814.575 where: short stacking energy: -357.257 Base-Backbone interact. energy: -1.439 local terms energy: -365.412141 where: bonds (distance) C4'-P energy: -73.906 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -102.319 Dist. restrs. and SS energy: -223.200 (S_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: -1412.233211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.233211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.233211 (E_RNA) where: Base-Base interactions energy: -827.629 where: short stacking energy: -364.992 Base-Backbone interact. energy: -1.594 local terms energy: -367.010426 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1392.139500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.139500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.739500 (E_RNA) where: Base-Base interactions energy: -819.434 where: short stacking energy: -349.440 Base-Backbone interact. energy: -2.178 local terms energy: -349.127653 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -103.215 Dist. restrs. and SS energy: -221.400 (S_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: 183 Temperature: 1.100000 Total energy: -1329.040743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.040743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.640743 (E_RNA) where: Base-Base interactions energy: -777.973 where: short stacking energy: -327.980 Base-Backbone interact. energy: -0.720 local terms energy: -328.947194 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -94.590 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1253.548942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.548942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.548942 (E_RNA) where: Base-Base interactions energy: -723.480 where: short stacking energy: -318.510 Base-Backbone interact. energy: -0.539 local terms energy: -313.529744 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -92.307 Dist. restrs. and SS energy: -216.000 (S_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: 183 Temperature: 1.200000 Total energy: -1234.470673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.470673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.070673 (E_RNA) where: Base-Base interactions energy: -712.812 where: short stacking energy: -312.346 Base-Backbone interact. energy: -1.038 local terms energy: -299.220211 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: -221.400 (S_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: 183 Temperature: 1.250000 Total energy: -1214.434552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.434552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.834552 (E_RNA) where: Base-Base interactions energy: -701.401 where: short stacking energy: -285.756 Base-Backbone interact. energy: -0.049 local terms energy: -293.384935 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: -219.600 (S_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: 183 Temperature: 1.300000 Total energy: -1152.903860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.903860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.703860 (E_RNA) where: Base-Base interactions energy: -648.340 where: short stacking energy: -272.376 Base-Backbone interact. energy: -2.327 local terms energy: -288.037104 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -73.573 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1080.429497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.429497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.029497 (E_RNA) where: Base-Base interactions energy: -598.533 where: short stacking energy: -245.461 Base-Backbone interact. energy: -1.824 local terms energy: -267.672951 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1469.830568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.830568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.430568 (E_RNA) where: Base-Base interactions energy: -866.004 where: short stacking energy: -371.048 Base-Backbone interact. energy: -2.856 local terms energy: -379.571250 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -104.128 Dist. restrs. and SS energy: -221.400 (S_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: 184 Temperature: 0.950000 Total energy: -1403.232385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.232385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.232385 (E_RNA) where: Base-Base interactions energy: -810.940 where: short stacking energy: -347.959 Base-Backbone interact. energy: -1.628 local terms energy: -374.664303 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -101.542 Dist. restrs. and SS energy: -216.000 (S_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: -1385.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.408198 (E_RNA) where: Base-Base interactions energy: -809.114 where: short stacking energy: -353.125 Base-Backbone interact. energy: -0.834 local terms energy: -355.460825 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -80.074 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -104.591 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1373.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.633817 (E_RNA) where: Base-Base interactions energy: -808.413 where: short stacking energy: -344.693 Base-Backbone interact. energy: -1.104 local terms energy: -351.116948 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -106.700 Dist. restrs. and SS energy: -212.400 (S_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: 184 Temperature: 1.100000 Total energy: -1280.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.626357 (E_RNA) where: Base-Base interactions energy: -748.080 where: short stacking energy: -304.261 Base-Backbone interact. energy: -0.642 local terms energy: -313.904808 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -79.261 Dist. restrs. and SS energy: -217.800 (S_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: 184 Temperature: 1.150000 Total energy: -1301.149347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.149347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.749347 (E_RNA) where: Base-Base interactions energy: -754.451 where: short stacking energy: -318.600 Base-Backbone interact. energy: -1.473 local terms energy: -323.825061 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: -221.400 (S_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: 184 Temperature: 1.200000 Total energy: -1262.360932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.360932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.960932 (E_RNA) where: Base-Base interactions energy: -718.589 where: short stacking energy: -311.184 Base-Backbone interact. energy: -0.336 local terms energy: -322.035383 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: -221.400 (S_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: 184 Temperature: 1.250000 Total energy: -1207.685105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.685105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.485105 (E_RNA) where: Base-Base interactions energy: -684.959 where: short stacking energy: -285.914 Base-Backbone interact. energy: -0.163 local terms energy: -299.363319 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1131.772460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.772460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.772460 (E_RNA) where: Base-Base interactions energy: -659.336 where: short stacking energy: -267.717 Base-Backbone interact. energy: 1.463 local terms energy: -266.899708 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: -207.000 (S_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: 184 Temperature: 1.350000 Total energy: -1137.747621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.747621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.947621 (E_RNA) where: Base-Base interactions energy: -643.359 where: short stacking energy: -259.807 Base-Backbone interact. energy: -1.758 local terms energy: -274.829907 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1460.070042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.070042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.270042 (E_RNA) where: Base-Base interactions energy: -863.555 where: short stacking energy: -376.414 Base-Backbone interact. energy: -2.554 local terms energy: -376.161647 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -110.024 Dist. restrs. and SS energy: -217.800 (S_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: 185 Temperature: 0.950000 Total energy: -1416.089702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.089702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.889702 (E_RNA) where: Base-Base interactions energy: -823.440 where: short stacking energy: -362.950 Base-Backbone interact. energy: -0.297 local terms energy: -369.152097 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -69.723 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -105.997 Dist. restrs. and SS energy: -223.200 (S_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: -1381.981378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.981378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.581378 (E_RNA) where: Base-Base interactions energy: -809.649 where: short stacking energy: -355.812 Base-Backbone interact. energy: -0.679 local terms energy: -350.253786 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -71.805 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: -221.400 (S_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: -1379.222561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.222561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.822561 (E_RNA) where: Base-Base interactions energy: -813.261 where: short stacking energy: -347.373 Base-Backbone interact. energy: -0.263 local terms energy: -344.298527 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -71.498 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -106.474 Dist. restrs. and SS energy: -221.400 (S_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: 185 Temperature: 1.100000 Total energy: -1283.748120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.748120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.948120 (E_RNA) where: Base-Base interactions energy: -754.628 where: short stacking energy: -314.851 Base-Backbone interact. energy: -0.689 local terms energy: -310.630886 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -83.737 Dist. restrs. and SS energy: -217.800 (S_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: 185 Temperature: 1.150000 Total energy: -1281.076351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.076351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.676351 (E_RNA) where: Base-Base interactions energy: -745.069 where: short stacking energy: -320.053 Base-Backbone interact. energy: -0.418 local terms energy: -314.189043 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -94.052 Dist. restrs. and SS energy: -221.400 (S_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: 185 Temperature: 1.200000 Total energy: -1262.778489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.778489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.178489 (E_RNA) where: Base-Base interactions energy: -719.438 where: short stacking energy: -293.805 Base-Backbone interact. energy: -1.102 local terms energy: -322.638372 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1192.859282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.859282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.459282 (E_RNA) where: Base-Base interactions energy: -691.040 where: short stacking energy: -285.410 Base-Backbone interact. energy: 4.924 local terms energy: -294.343061 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: -212.400 (S_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: 185 Temperature: 1.300000 Total energy: -1195.426966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.426966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.626966 (E_RNA) where: Base-Base interactions energy: -681.290 where: short stacking energy: -290.593 Base-Backbone interact. energy: 0.053 local terms energy: -296.390029 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: -217.800 (S_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: 185 Temperature: 1.350000 Total energy: -1167.431340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.431340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.031340 (E_RNA) where: Base-Base interactions energy: -665.875 where: short stacking energy: -285.245 Base-Backbone interact. energy: -2.542 local terms energy: -277.614183 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1463.711800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.711800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.111800 (E_RNA) where: Base-Base interactions energy: -860.305 where: short stacking energy: -372.790 Base-Backbone interact. energy: -3.558 local terms energy: -380.248476 where: bonds (distance) C4'-P energy: -69.674 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -113.705 Dist. restrs. and SS energy: -219.600 (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: 186 Temperature: 0.950000 Total energy: -1409.769626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.769626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.369626 (E_RNA) where: Base-Base interactions energy: -830.553 where: short stacking energy: -350.246 Base-Backbone interact. energy: -0.457 local terms energy: -357.360043 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -107.163 Dist. restrs. and SS energy: -221.400 (S_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: 186 Temperature: 1.000000 Total energy: -1387.265876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.265876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.865876 (E_RNA) where: Base-Base interactions energy: -807.900 where: short stacking energy: -353.590 Base-Backbone interact. energy: -1.819 local terms energy: -356.146878 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -100.993 Dist. restrs. and SS energy: -221.400 (S_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: 186 Temperature: 1.050000 Total energy: -1367.104092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.104092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.304092 (E_RNA) where: Base-Base interactions energy: -800.562 where: short stacking energy: -339.639 Base-Backbone interact. energy: -1.721 local terms energy: -347.021167 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -101.825 Dist. restrs. and SS energy: -217.800 (S_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: 186 Temperature: 1.100000 Total energy: -1320.052670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.052670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.852670 (E_RNA) where: Base-Base interactions energy: -759.894 where: short stacking energy: -324.375 Base-Backbone interact. energy: -2.140 local terms energy: -343.818716 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -105.249 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1249.631714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.631714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.031714 (E_RNA) where: Base-Base interactions energy: -711.308 where: short stacking energy: -280.079 Base-Backbone interact. energy: -2.295 local terms energy: -316.429330 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: -219.600 (S_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: 186 Temperature: 1.200000 Total energy: -1247.196114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.196114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.796114 (E_RNA) where: Base-Base interactions energy: -708.672 where: short stacking energy: -305.379 Base-Backbone interact. energy: -0.648 local terms energy: -316.476109 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -91.758 Dist. restrs. and SS energy: -221.400 (S_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: 186 Temperature: 1.250000 Total energy: -1160.111045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.111045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.111045 (E_RNA) where: Base-Base interactions energy: -650.377 where: short stacking energy: -265.026 Base-Backbone interact. energy: -1.022 local terms energy: -292.711644 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1190.803810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.803810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.603810 (E_RNA) where: Base-Base interactions energy: -681.334 where: short stacking energy: -283.660 Base-Backbone interact. energy: -1.255 local terms energy: -294.015145 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -80.008 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1143.305480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.305480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.705480 (E_RNA) where: Base-Base interactions energy: -636.872 where: short stacking energy: -253.507 Base-Backbone interact. energy: -0.694 local terms energy: -286.139817 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -73.581 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1455.854329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.254329 (E_RNA) where: Base-Base interactions energy: -876.503 where: short stacking energy: -371.440 Base-Backbone interact. energy: -2.774 local terms energy: -356.977800 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -50.883 tors. eta vs tors. theta energy: -105.438 Dist. restrs. and SS energy: -219.600 (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: 187 Temperature: 0.950000 Total energy: -1403.573410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.573410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.373410 (E_RNA) where: Base-Base interactions energy: -814.869 where: short stacking energy: -352.370 Base-Backbone interact. energy: -1.621 local terms energy: -363.883157 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -98.438 Dist. restrs. and SS energy: -223.200 (S_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: 187 Temperature: 1.000000 Total energy: -1386.535444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.535444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.135444 (E_RNA) where: Base-Base interactions energy: -809.478 where: short stacking energy: -338.940 Base-Backbone interact. energy: -0.855 local terms energy: -354.802242 where: bonds (distance) C4'-P energy: -73.368 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -102.558 Dist. restrs. and SS energy: -221.400 (S_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: 187 Temperature: 1.050000 Total energy: -1354.282632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.282632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.682632 (E_RNA) where: Base-Base interactions energy: -793.225 where: short stacking energy: -335.340 Base-Backbone interact. energy: 0.011 local terms energy: -341.469304 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -98.993 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1332.039876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.039876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.639876 (E_RNA) where: Base-Base interactions energy: -770.925 where: short stacking energy: -325.419 Base-Backbone interact. energy: -0.683 local terms energy: -339.031038 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: -221.400 (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: 187 Temperature: 1.150000 Total energy: -1276.672643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.672643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.072643 (E_RNA) where: Base-Base interactions energy: -728.147 where: short stacking energy: -292.847 Base-Backbone interact. energy: -1.331 local terms energy: -327.595163 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -87.656 Dist. restrs. and SS energy: -219.600 (S_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: 187 Temperature: 1.200000 Total energy: -1229.986375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.986375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.986375 (E_RNA) where: Base-Base interactions energy: -719.979 where: short stacking energy: -285.820 Base-Backbone interact. energy: -1.551 local terms energy: -292.456494 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: -216.000 (S_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: 187 Temperature: 1.250000 Total energy: -1203.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.835982 (E_RNA) where: Base-Base interactions energy: -699.938 where: short stacking energy: -287.645 Base-Backbone interact. energy: 2.011 local terms energy: -294.908663 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -210.600 (S_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: 187 Temperature: 1.300000 Total energy: -1107.225461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.225461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.825461 (E_RNA) where: Base-Base interactions energy: -609.248 where: short stacking energy: -264.772 Base-Backbone interact. energy: 2.297 local terms energy: -296.874106 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: -203.400 (S_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: 187 Temperature: 1.350000 Total energy: -1126.343507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.343507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.343507 (E_RNA) where: Base-Base interactions energy: -652.376 where: short stacking energy: -275.711 Base-Backbone interact. energy: -1.331 local terms energy: -256.636534 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1469.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.477951 (E_RNA) where: Base-Base interactions energy: -868.769 where: short stacking energy: -369.481 Base-Backbone interact. energy: -2.169 local terms energy: -377.539486 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -57.530 tors. eta vs tors. theta energy: -112.544 Dist. restrs. and SS energy: -221.400 (S_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: 188 Temperature: 0.950000 Total energy: -1391.392150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.392150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.592150 (E_RNA) where: Base-Base interactions energy: -826.066 where: short stacking energy: -347.252 Base-Backbone interact. energy: -1.295 local terms energy: -346.231471 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -70.697 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -103.448 Dist. restrs. and SS energy: -217.800 (S_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: 188 Temperature: 1.000000 Total energy: -1379.281952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.281952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.281952 (E_RNA) where: Base-Base interactions energy: -798.967 where: short stacking energy: -339.084 Base-Backbone interact. energy: -3.611 local terms energy: -360.703384 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1365.314567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.314567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.114567 (E_RNA) where: Base-Base interactions energy: -790.526 where: short stacking energy: -307.445 Base-Backbone interact. energy: -2.031 local terms energy: -349.557654 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1315.941181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.941181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.341181 (E_RNA) where: Base-Base interactions energy: -766.318 where: short stacking energy: -337.678 Base-Backbone interact. energy: -2.361 local terms energy: -327.661941 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -95.013 Dist. restrs. and SS energy: -219.600 (S_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: 188 Temperature: 1.150000 Total energy: -1298.781211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.781211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.781211 (E_RNA) where: Base-Base interactions energy: -752.322 where: short stacking energy: -331.339 Base-Backbone interact. energy: -1.423 local terms energy: -329.036398 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -104.687 Dist. restrs. and SS energy: -216.000 (S_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: 188 Temperature: 1.200000 Total energy: -1237.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.505284 (E_RNA) where: Base-Base interactions energy: -720.560 where: short stacking energy: -296.593 Base-Backbone interact. energy: -1.247 local terms energy: -295.698703 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -86.661 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1198.886115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.886115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.286115 (E_RNA) where: Base-Base interactions energy: -679.729 where: short stacking energy: -298.012 Base-Backbone interact. energy: -0.389 local terms energy: -299.167551 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: -219.600 (S_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: 188 Temperature: 1.300000 Total energy: -1193.077418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.077418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.677418 (E_RNA) where: Base-Base interactions energy: -678.162 where: short stacking energy: -277.623 Base-Backbone interact. energy: 0.521 local terms energy: -294.035983 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: -221.400 (S_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: 188 Temperature: 1.350000 Total energy: -1091.326785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.326785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.726785 (E_RNA) where: Base-Base interactions energy: -617.142 where: short stacking energy: -269.702 Base-Backbone interact. energy: 0.790 local terms energy: -273.374456 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: -201.600 (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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1470.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.893595 (E_RNA) where: Base-Base interactions energy: -870.459 where: short stacking energy: -383.845 Base-Backbone interact. energy: -2.883 local terms energy: -375.552220 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -118.803 Dist. restrs. and SS energy: -221.400 (S_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: 189 Temperature: 0.950000 Total energy: -1402.076125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.076125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.676125 (E_RNA) where: Base-Base interactions energy: -825.616 where: short stacking energy: -369.396 Base-Backbone interact. energy: -1.257 local terms energy: -353.803315 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -103.502 Dist. restrs. and SS energy: -221.400 (S_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: 189 Temperature: 1.000000 Total energy: -1400.918712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.918712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.118712 (E_RNA) where: Base-Base interactions energy: -812.127 where: short stacking energy: -352.619 Base-Backbone interact. energy: -2.127 local terms energy: -368.864622 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -73.805 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -105.677 Dist. restrs. and SS energy: -217.800 (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: 189 Temperature: 1.050000 Total energy: -1348.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.738244 (E_RNA) where: Base-Base interactions energy: -808.920 where: short stacking energy: -326.801 Base-Backbone interact. energy: 0.091 local terms energy: -319.909191 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1274.085168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.085168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.685168 (E_RNA) where: Base-Base interactions energy: -717.102 where: short stacking energy: -317.756 Base-Backbone interact. energy: -1.485 local terms energy: -334.098182 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -61.370 tors. eta vs tors. theta energy: -86.301 Dist. restrs. and SS energy: -221.400 (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: 189 Temperature: 1.150000 Total energy: -1292.517784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.517784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.917784 (E_RNA) where: Base-Base interactions energy: -741.201 where: short stacking energy: -330.042 Base-Backbone interact. energy: -2.113 local terms energy: -329.604110 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -101.911 Dist. restrs. and SS energy: -219.600 (S_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: 189 Temperature: 1.200000 Total energy: -1204.637798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.637798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.237798 (E_RNA) where: Base-Base interactions energy: -685.171 where: short stacking energy: -283.213 Base-Backbone interact. energy: -0.955 local terms energy: -297.111402 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: -221.400 (S_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: -1204.212098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.212098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.212098 (E_RNA) where: Base-Base interactions energy: -693.172 where: short stacking energy: -284.879 Base-Backbone interact. energy: -2.003 local terms energy: -293.037765 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1187.281781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.281781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.281781 (E_RNA) where: Base-Base interactions energy: -680.506 where: short stacking energy: -289.689 Base-Backbone interact. energy: -1.935 local terms energy: -288.840457 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: -216.000 (S_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: 189 Temperature: 1.350000 Total energy: -1153.913481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.913481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.113481 (E_RNA) where: Base-Base interactions energy: -649.936 where: short stacking energy: -274.629 Base-Backbone interact. energy: -1.306 local terms energy: -284.871335 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1463.813477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.813477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.413477 (E_RNA) where: Base-Base interactions energy: -866.783 where: short stacking energy: -367.598 Base-Backbone interact. energy: -3.113 local terms energy: -372.518059 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -55.661 tors. eta vs tors. theta energy: -109.400 Dist. restrs. and SS energy: -221.400 (S_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: 190 Temperature: 0.950000 Total energy: -1406.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.789428 (E_RNA) where: Base-Base interactions energy: -826.204 where: short stacking energy: -368.311 Base-Backbone interact. energy: -1.170 local terms energy: -357.415218 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -76.544 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: -221.400 (S_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: 190 Temperature: 1.000000 Total energy: -1377.364681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.364681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.964681 (E_RNA) where: Base-Base interactions energy: -813.427 where: short stacking energy: -352.847 Base-Backbone interact. energy: -1.564 local terms energy: -340.973983 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -64.893 flat angles C4'-P-C4' energy: -70.092 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: -221.400 (S_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: -1349.349256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.349256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.349256 (E_RNA) where: Base-Base interactions energy: -792.814 where: short stacking energy: -331.884 Base-Backbone interact. energy: -0.637 local terms energy: -339.897966 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -100.012 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1298.828277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.828277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.428277 (E_RNA) where: Base-Base interactions energy: -717.364 where: short stacking energy: -321.037 Base-Backbone interact. energy: 0.099 local terms energy: -360.163546 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -94.912 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1282.918886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.918886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.318886 (E_RNA) where: Base-Base interactions energy: -727.535 where: short stacking energy: -311.312 Base-Backbone interact. energy: -1.737 local terms energy: -334.046023 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -97.859 Dist. restrs. and SS energy: -219.600 (S_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: -1203.711680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.711680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.111680 (E_RNA) where: Base-Base interactions energy: -681.727 where: short stacking energy: -280.538 Base-Backbone interact. energy: -2.216 local terms energy: -300.168739 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1191.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.470168 (E_RNA) where: Base-Base interactions energy: -681.320 where: short stacking energy: -285.730 Base-Backbone interact. energy: 1.430 local terms energy: -288.579928 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -67.585 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1184.126893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.126893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.126893 (E_RNA) where: Base-Base interactions energy: -678.552 where: short stacking energy: -289.869 Base-Backbone interact. energy: -0.973 local terms energy: -288.601872 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -80.576 Dist. restrs. and SS energy: -216.000 (S_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: 190 Temperature: 1.350000 Total energy: -1137.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.660307 (E_RNA) where: Base-Base interactions energy: -633.105 where: short stacking energy: -266.733 Base-Backbone interact. energy: -0.550 local terms energy: -286.005341 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1462.523906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.523906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.123906 (E_RNA) where: Base-Base interactions energy: -868.118 where: short stacking energy: -362.771 Base-Backbone interact. energy: -2.511 local terms energy: -370.495209 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -113.138 Dist. restrs. and SS energy: -221.400 (S_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: 191 Temperature: 0.950000 Total energy: -1396.963611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.963611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.363611 (E_RNA) where: Base-Base interactions energy: -821.035 where: short stacking energy: -357.834 Base-Backbone interact. energy: -0.135 local terms energy: -356.193382 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -105.966 Dist. restrs. and SS energy: -219.600 (S_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: 191 Temperature: 1.000000 Total energy: -1351.452511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.452511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.052511 (E_RNA) where: Base-Base interactions energy: -774.677 where: short stacking energy: -341.815 Base-Backbone interact. energy: 0.101 local terms energy: -355.477200 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -75.350 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: -221.400 (S_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: -1356.894258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.094258 (E_RNA) where: Base-Base interactions energy: -816.777 where: short stacking energy: -337.412 Base-Backbone interact. energy: -1.276 local terms energy: -321.041813 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -74.537 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -87.638 Dist. restrs. and SS energy: -217.800 (S_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: 191 Temperature: 1.100000 Total energy: -1278.988843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.988843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.588843 (E_RNA) where: Base-Base interactions energy: -731.665 where: short stacking energy: -320.692 Base-Backbone interact. energy: -0.094 local terms energy: -325.829761 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1290.851615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.851615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.251615 (E_RNA) where: Base-Base interactions energy: -753.485 where: short stacking energy: -324.118 Base-Backbone interact. energy: -0.571 local terms energy: -317.195977 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -60.500 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: -219.600 (S_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: -1211.440663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.440663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.040663 (E_RNA) where: Base-Base interactions energy: -687.910 where: short stacking energy: -288.652 Base-Backbone interact. energy: -0.927 local terms energy: -301.203629 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -72.613 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: -221.400 (S_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: 191 Temperature: 1.250000 Total energy: -1189.702060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.702060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.702060 (E_RNA) where: Base-Base interactions energy: -686.750 where: short stacking energy: -283.135 Base-Backbone interact. energy: -1.420 local terms energy: -285.532274 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1175.366475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.366475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.366475 (E_RNA) where: Base-Base interactions energy: -678.323 where: short stacking energy: -295.975 Base-Backbone interact. energy: -0.502 local terms energy: -280.541549 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: -216.000 (S_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: 191 Temperature: 1.350000 Total energy: -1116.394913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.394913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.794913 (E_RNA) where: Base-Base interactions energy: -619.485 where: short stacking energy: -261.693 Base-Backbone interact. energy: -1.169 local terms energy: -285.140997 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -73.191 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1463.669584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.669584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.269584 (E_RNA) where: Base-Base interactions energy: -862.306 where: short stacking energy: -372.496 Base-Backbone interact. energy: -2.543 local terms energy: -377.421340 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -110.617 Dist. restrs. and SS energy: -221.400 (S_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: -1394.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.017548 (E_RNA) where: Base-Base interactions energy: -823.050 where: short stacking energy: -361.941 Base-Backbone interact. energy: -0.480 local terms energy: -351.487832 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -96.820 Dist. restrs. and SS energy: -219.600 (S_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: 192 Temperature: 1.000000 Total energy: -1396.058223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.058223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.658223 (E_RNA) where: Base-Base interactions energy: -818.764 where: short stacking energy: -347.640 Base-Backbone interact. energy: 0.416 local terms energy: -356.309593 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -74.277 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -94.321 Dist. restrs. and SS energy: -221.400 (S_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: 192 Temperature: 1.050000 Total energy: -1316.239934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.239934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.839934 (E_RNA) where: Base-Base interactions energy: -758.331 where: short stacking energy: -322.776 Base-Backbone interact. energy: -1.532 local terms energy: -334.976614 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -94.693 Dist. restrs. and SS energy: -221.400 (S_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: 192 Temperature: 1.100000 Total energy: -1318.618618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.618618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.618618 (E_RNA) where: Base-Base interactions energy: -765.956 where: short stacking energy: -330.099 Base-Backbone interact. energy: -2.488 local terms energy: -334.173954 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -98.381 Dist. restrs. and SS energy: -216.000 (S_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: 192 Temperature: 1.150000 Total energy: -1249.597025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.597025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.797025 (E_RNA) where: Base-Base interactions energy: -717.172 where: short stacking energy: -286.047 Base-Backbone interact. energy: -0.829 local terms energy: -313.796154 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -80.549 Dist. restrs. and SS energy: -217.800 (S_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: 192 Temperature: 1.200000 Total energy: -1205.596878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.596878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.796878 (E_RNA) where: Base-Base interactions energy: -685.028 where: short stacking energy: -271.606 Base-Backbone interact. energy: 0.026 local terms energy: -302.794672 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -87.684 Dist. restrs. and SS energy: -217.800 (S_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: 192 Temperature: 1.250000 Total energy: -1164.736791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.736791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.336791 (E_RNA) where: Base-Base interactions energy: -655.049 where: short stacking energy: -264.430 Base-Backbone interact. energy: 1.312 local terms energy: -289.599953 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: -221.400 (S_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: 192 Temperature: 1.300000 Total energy: -1161.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.111834 (E_RNA) where: Base-Base interactions energy: -638.106 where: short stacking energy: -268.732 Base-Backbone interact. energy: -1.190 local terms energy: -305.815900 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: -216.000 (S_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: 192 Temperature: 1.350000 Total energy: -1137.801117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.801117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.401117 (E_RNA) where: Base-Base interactions energy: -637.434 where: short stacking energy: -264.823 Base-Backbone interact. energy: 0.092 local terms energy: -279.059732 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1465.196413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.196413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.996413 (E_RNA) where: Base-Base interactions energy: -846.741 where: short stacking energy: -364.610 Base-Backbone interact. energy: -3.265 local terms energy: -391.990745 where: bonds (distance) C4'-P energy: -72.745 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -61.129 tors. eta vs tors. theta energy: -114.263 Dist. restrs. and SS energy: -223.200 (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: 193 Temperature: 0.950000 Total energy: -1405.663116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.663116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.863116 (E_RNA) where: Base-Base interactions energy: -830.024 where: short stacking energy: -338.336 Base-Backbone interact. energy: -1.777 local terms energy: -356.062109 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -75.927 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -97.689 Dist. restrs. and SS energy: -217.800 (S_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: -1378.718486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.718486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.518486 (E_RNA) where: Base-Base interactions energy: -812.865 where: short stacking energy: -356.078 Base-Backbone interact. energy: -1.159 local terms energy: -341.494387 where: bonds (distance) C4'-P energy: -65.879 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -101.575 Dist. restrs. and SS energy: -223.200 (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: 193 Temperature: 1.050000 Total energy: -1331.305603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.305603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.905603 (E_RNA) where: Base-Base interactions energy: -762.123 where: short stacking energy: -329.876 Base-Backbone interact. energy: 0.149 local terms energy: -347.930910 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -69.313 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -93.376 Dist. restrs. and SS energy: -221.400 (S_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: 193 Temperature: 1.100000 Total energy: -1308.865261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.865261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.465261 (E_RNA) where: Base-Base interactions energy: -764.660 where: short stacking energy: -332.904 Base-Backbone interact. energy: -4.783 local terms energy: -318.022522 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -97.411 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1278.637009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.437009 (E_RNA) where: Base-Base interactions energy: -738.652 where: short stacking energy: -322.145 Base-Backbone interact. energy: -1.359 local terms energy: -324.425962 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -100.408 Dist. restrs. and SS energy: -214.200 (S_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: 193 Temperature: 1.200000 Total energy: -1230.612947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.612947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.212947 (E_RNA) where: Base-Base interactions energy: -700.954 where: short stacking energy: -304.161 Base-Backbone interact. energy: -0.780 local terms energy: -307.479100 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: -221.400 (S_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: 193 Temperature: 1.250000 Total energy: -1154.399261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.399261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.999261 (E_RNA) where: Base-Base interactions energy: -637.159 where: short stacking energy: -261.807 Base-Backbone interact. energy: -2.105 local terms energy: -293.734783 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: -221.400 (S_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: 193 Temperature: 1.300000 Total energy: -1150.950262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.950262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.950262 (E_RNA) where: Base-Base interactions energy: -651.047 where: short stacking energy: -265.739 Base-Backbone interact. energy: 0.014 local terms energy: -283.917045 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -216.000 (S_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: 193 Temperature: 1.350000 Total energy: -1116.982140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.982140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.582140 (E_RNA) where: Base-Base interactions energy: -622.420 where: short stacking energy: -258.516 Base-Backbone interact. energy: 0.491 local terms energy: -282.652395 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1453.293695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.293695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.893695 (E_RNA) where: Base-Base interactions energy: -848.635 where: short stacking energy: -361.956 Base-Backbone interact. energy: -2.413 local terms energy: -380.845069 where: bonds (distance) C4'-P energy: -65.429 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -81.813 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -109.817 Dist. restrs. and SS energy: -221.400 (S_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: 194 Temperature: 0.950000 Total energy: -1401.405594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.205594 (E_RNA) where: Base-Base interactions energy: -816.517 where: short stacking energy: -348.424 Base-Backbone interact. energy: -1.613 local terms energy: -360.076138 where: bonds (distance) C4'-P energy: -69.213 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: -223.200 (S_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: 194 Temperature: 1.000000 Total energy: -1393.723950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.723950 (E_RNA) where: Base-Base interactions energy: -813.830 where: short stacking energy: -352.244 Base-Backbone interact. energy: -2.142 local terms energy: -361.751918 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -69.974 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -106.103 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1330.925628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.925628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.725628 (E_RNA) where: Base-Base interactions energy: -771.496 where: short stacking energy: -342.328 Base-Backbone interact. energy: -0.836 local terms energy: -335.393457 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -94.411 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1295.276766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.276766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.276766 (E_RNA) where: Base-Base interactions energy: -757.412 where: short stacking energy: -325.329 Base-Backbone interact. energy: 0.348 local terms energy: -322.212183 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: -216.000 (S_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: 194 Temperature: 1.150000 Total energy: -1263.124910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.124910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.924910 (E_RNA) where: Base-Base interactions energy: -721.807 where: short stacking energy: -303.192 Base-Backbone interact. energy: -0.628 local terms energy: -317.489480 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: -223.200 (S_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: 194 Temperature: 1.200000 Total energy: -1207.199031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.199031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.799031 (E_RNA) where: Base-Base interactions energy: -709.280 where: short stacking energy: -300.332 Base-Backbone interact. energy: -1.586 local terms energy: -274.933200 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: -221.400 (S_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: 194 Temperature: 1.250000 Total energy: -1144.662633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.662633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.462633 (E_RNA) where: Base-Base interactions energy: -645.954 where: short stacking energy: -254.443 Base-Backbone interact. energy: -2.319 local terms energy: -282.188958 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -71.955 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1159.953719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.953719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.553719 (E_RNA) where: Base-Base interactions energy: -657.291 where: short stacking energy: -275.333 Base-Backbone interact. energy: 0.293 local terms energy: -281.555423 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: -221.400 (S_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: 194 Temperature: 1.350000 Total energy: -1142.026316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.026316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.626316 (E_RNA) where: Base-Base interactions energy: -648.785 where: short stacking energy: -276.151 Base-Backbone interact. energy: 0.758 local terms energy: -272.598451 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1457.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.415409 (E_RNA) where: Base-Base interactions energy: -845.706 where: short stacking energy: -370.613 Base-Backbone interact. energy: -3.622 local terms energy: -385.087572 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -84.621 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -114.419 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1404.009760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.009760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.609760 (E_RNA) where: Base-Base interactions energy: -833.725 where: short stacking energy: -361.164 Base-Backbone interact. energy: -1.691 local terms energy: -347.193690 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -73.698 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -97.672 Dist. restrs. and SS energy: -221.400 (S_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: 195 Temperature: 1.000000 Total energy: -1367.354566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.354566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.154566 (E_RNA) where: Base-Base interactions energy: -822.850 where: short stacking energy: -353.872 Base-Backbone interact. energy: -0.882 local terms energy: -320.422205 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -71.854 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -98.003 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1335.298575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.298575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.698575 (E_RNA) where: Base-Base interactions energy: -761.139 where: short stacking energy: -330.885 Base-Backbone interact. energy: -2.043 local terms energy: -352.517334 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -92.808 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1314.086873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.086873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.486873 (E_RNA) where: Base-Base interactions energy: -754.030 where: short stacking energy: -311.732 Base-Backbone interact. energy: -1.575 local terms energy: -338.881362 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -91.670 Dist. restrs. and SS energy: -219.600 (S_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: 195 Temperature: 1.150000 Total energy: -1286.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.675137 (E_RNA) where: Base-Base interactions energy: -739.332 where: short stacking energy: -329.181 Base-Backbone interact. energy: -0.291 local terms energy: -327.051226 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -73.577 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -92.196 Dist. restrs. and SS energy: -219.600 (S_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: 195 Temperature: 1.200000 Total energy: -1192.597693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.597693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.197693 (E_RNA) where: Base-Base interactions energy: -685.808 where: short stacking energy: -279.925 Base-Backbone interact. energy: -0.921 local terms energy: -284.468658 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: -221.400 (S_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: 195 Temperature: 1.250000 Total energy: -1167.291303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.891303 (E_RNA) where: Base-Base interactions energy: -679.250 where: short stacking energy: -267.677 Base-Backbone interact. energy: -2.185 local terms energy: -264.456218 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -77.621 Dist. restrs. and SS energy: -221.400 (S_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: 195 Temperature: 1.300000 Total energy: -1123.199167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.199167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.599167 (E_RNA) where: Base-Base interactions energy: -621.262 where: short stacking energy: -260.301 Base-Backbone interact. energy: -1.000 local terms energy: -281.337004 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: -219.600 (S_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: 195 Temperature: 1.350000 Total energy: -1136.789724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.789724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.789724 (E_RNA) where: Base-Base interactions energy: -654.130 where: short stacking energy: -271.145 Base-Backbone interact. energy: 0.627 local terms energy: -267.287116 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1454.965237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.965237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.365237 (E_RNA) where: Base-Base interactions energy: -864.470 where: short stacking energy: -372.586 Base-Backbone interact. energy: -3.243 local terms energy: -367.651785 where: bonds (distance) C4'-P energy: -69.588 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -111.184 Dist. restrs. and SS energy: -219.600 (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: 196 Temperature: 0.950000 Total energy: -1393.397555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.397555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.397555 (E_RNA) where: Base-Base interactions energy: -799.724 where: short stacking energy: -349.974 Base-Backbone interact. energy: -2.834 local terms energy: -374.839767 where: bonds (distance) C4'-P energy: -67.394 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -76.371 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -108.520 Dist. restrs. and SS energy: -216.000 (S_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: 196 Temperature: 1.000000 Total energy: -1364.688931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.688931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.088931 (E_RNA) where: Base-Base interactions energy: -783.721 where: short stacking energy: -346.894 Base-Backbone interact. energy: -1.393 local terms energy: -359.974811 where: bonds (distance) C4'-P energy: -77.885 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1348.323866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.323866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.123866 (E_RNA) where: Base-Base interactions energy: -787.430 where: short stacking energy: -317.967 Base-Backbone interact. energy: -1.058 local terms energy: -336.635948 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -52.597 tors. eta vs tors. theta energy: -87.882 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1309.683331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.683331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.083331 (E_RNA) where: Base-Base interactions energy: -758.060 where: short stacking energy: -339.620 Base-Backbone interact. energy: -1.558 local terms energy: -330.465275 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -99.867 Dist. restrs. and SS energy: -219.600 (S_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: 196 Temperature: 1.150000 Total energy: -1275.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.603017 (E_RNA) where: Base-Base interactions energy: -734.868 where: short stacking energy: -312.066 Base-Backbone interact. energy: -0.334 local terms energy: -320.400337 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -51.281 tors. eta vs tors. theta energy: -87.240 Dist. restrs. and SS energy: -219.600 (S_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: 196 Temperature: 1.200000 Total energy: -1301.196550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.196550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.796550 (E_RNA) where: Base-Base interactions energy: -763.116 where: short stacking energy: -315.002 Base-Backbone interact. energy: -2.128 local terms energy: -314.552613 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: -221.400 (S_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: 196 Temperature: 1.250000 Total energy: -1147.272409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.272409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.072409 (E_RNA) where: Base-Base interactions energy: -647.241 where: short stacking energy: -260.885 Base-Backbone interact. energy: -0.295 local terms energy: -285.535826 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1147.773556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.773556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.773556 (E_RNA) where: Base-Base interactions energy: -657.631 where: short stacking energy: -272.987 Base-Backbone interact. energy: -0.878 local terms energy: -273.263684 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1116.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.912169 (E_RNA) where: Base-Base interactions energy: -631.169 where: short stacking energy: -270.069 Base-Backbone interact. energy: -0.247 local terms energy: -267.495983 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1425.817257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.817257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.417257 (E_RNA) where: Base-Base interactions energy: -853.111 where: short stacking energy: -353.713 Base-Backbone interact. energy: -5.004 local terms energy: -346.302230 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -74.891 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -102.098 Dist. restrs. and SS energy: -221.400 (S_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: 197 Temperature: 0.950000 Total energy: -1409.958496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.958496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.758496 (E_RNA) where: Base-Base interactions energy: -815.355 where: short stacking energy: -358.124 Base-Backbone interact. energy: -3.849 local terms energy: -367.554550 where: bonds (distance) C4'-P energy: -67.426 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -71.991 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -111.767 Dist. restrs. and SS energy: -223.200 (S_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: 197 Temperature: 1.000000 Total energy: -1374.229709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.229709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.829709 (E_RNA) where: Base-Base interactions energy: -796.696 where: short stacking energy: -355.109 Base-Backbone interact. energy: -0.941 local terms energy: -355.192270 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -110.438 Dist. restrs. and SS energy: -221.400 (S_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: 197 Temperature: 1.050000 Total energy: -1350.091800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.091800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.891800 (E_RNA) where: Base-Base interactions energy: -783.456 where: short stacking energy: -322.957 Base-Backbone interact. energy: -1.020 local terms energy: -342.416145 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -68.960 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -91.973 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1325.499862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.499862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.099862 (E_RNA) where: Base-Base interactions energy: -741.326 where: short stacking energy: -332.163 Base-Backbone interact. energy: -1.033 local terms energy: -361.740609 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -69.756 flat angles C4'-P-C4' energy: -77.486 flat angles P-C4'-P energy: -53.179 tors. eta vs tors. theta energy: -96.754 Dist. restrs. and SS energy: -221.400 (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: 197 Temperature: 1.150000 Total energy: -1309.301481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.301481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.501481 (E_RNA) where: Base-Base interactions energy: -769.585 where: short stacking energy: -321.106 Base-Backbone interact. energy: -2.402 local terms energy: -319.514367 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -56.727 tors. eta vs tors. theta energy: -89.804 Dist. restrs. and SS energy: -217.800 (S_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: 197 Temperature: 1.200000 Total energy: -1256.207254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.207254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.607254 (E_RNA) where: Base-Base interactions energy: -719.687 where: short stacking energy: -300.616 Base-Backbone interact. energy: 2.956 local terms energy: -319.877145 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -87.919 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1160.749563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.749563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.749563 (E_RNA) where: Base-Base interactions energy: -655.351 where: short stacking energy: -285.421 Base-Backbone interact. energy: -2.821 local terms energy: -286.577008 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1142.730090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.730090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.330090 (E_RNA) where: Base-Base interactions energy: -639.914 where: short stacking energy: -265.542 Base-Backbone interact. energy: -0.439 local terms energy: -280.977779 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -66.805 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1118.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.545090 (E_RNA) where: Base-Base interactions energy: -612.845 where: short stacking energy: -254.954 Base-Backbone interact. energy: -1.065 local terms energy: -286.634559 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -68.730 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1451.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.662601 (E_RNA) where: Base-Base interactions energy: -878.580 where: short stacking energy: -372.833 Base-Backbone interact. energy: -0.418 local terms energy: -352.663819 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -102.109 Dist. restrs. and SS energy: -219.600 (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: 198 Temperature: 0.950000 Total energy: -1412.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.169637 (E_RNA) where: Base-Base interactions energy: -826.648 where: short stacking energy: -365.320 Base-Backbone interact. energy: -1.707 local terms energy: -362.815337 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -114.948 Dist. restrs. and SS energy: -221.400 (S_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: 198 Temperature: 1.000000 Total energy: -1367.186144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.186144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.386144 (E_RNA) where: Base-Base interactions energy: -783.777 where: short stacking energy: -345.932 Base-Backbone interact. energy: -3.233 local terms energy: -362.376040 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -106.341 Dist. restrs. and SS energy: -217.800 (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: 198 Temperature: 1.050000 Total energy: -1346.459625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.459625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.859625 (E_RNA) where: Base-Base interactions energy: -775.439 where: short stacking energy: -330.528 Base-Backbone interact. energy: -2.612 local terms energy: -348.808532 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -101.453 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1338.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.782567 (E_RNA) where: Base-Base interactions energy: -779.491 where: short stacking energy: -338.935 Base-Backbone interact. energy: 1.356 local terms energy: -338.648015 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: -221.400 (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: 198 Temperature: 1.150000 Total energy: -1273.733898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.733898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.933898 (E_RNA) where: Base-Base interactions energy: -714.101 where: short stacking energy: -302.846 Base-Backbone interact. energy: -0.873 local terms energy: -340.960007 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: -217.800 (S_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: 198 Temperature: 1.200000 Total energy: -1191.799420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.799420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.199420 (E_RNA) where: Base-Base interactions energy: -688.438 where: short stacking energy: -281.845 Base-Backbone interact. energy: -0.483 local terms energy: -283.278390 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1224.853240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.853240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.253240 (E_RNA) where: Base-Base interactions energy: -695.273 where: short stacking energy: -303.029 Base-Backbone interact. energy: -0.514 local terms energy: -309.466598 where: bonds (distance) C4'-P energy: -65.118 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -85.661 Dist. restrs. and SS energy: -219.600 (S_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: 198 Temperature: 1.300000 Total energy: -1146.492514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.492514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.692514 (E_RNA) where: Base-Base interactions energy: -636.935 where: short stacking energy: -265.525 Base-Backbone interact. energy: -1.264 local terms energy: -290.494007 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -61.150 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -76.823 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1123.758658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.758658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.958658 (E_RNA) where: Base-Base interactions energy: -629.443 where: short stacking energy: -261.466 Base-Backbone interact. energy: -2.293 local terms energy: -274.222237 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1446.795807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.795807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.595807 (E_RNA) where: Base-Base interactions energy: -856.377 where: short stacking energy: -351.782 Base-Backbone interact. energy: -1.825 local terms energy: -365.394062 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -97.695 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1406.634936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.634936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.234936 (E_RNA) where: Base-Base interactions energy: -813.947 where: short stacking energy: -353.288 Base-Backbone interact. energy: -2.413 local terms energy: -368.874388 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -70.288 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -54.252 tors. eta vs tors. theta energy: -105.916 Dist. restrs. and SS energy: -221.400 (S_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: 199 Temperature: 1.000000 Total energy: -1361.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.887551 (E_RNA) where: Base-Base interactions energy: -780.679 where: short stacking energy: -352.749 Base-Backbone interact. energy: -0.101 local terms energy: -359.107854 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -98.649 Dist. restrs. and SS energy: -221.400 (S_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: 199 Temperature: 1.050000 Total energy: -1361.886838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.886838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.086838 (E_RNA) where: Base-Base interactions energy: -785.268 where: short stacking energy: -343.157 Base-Backbone interact. energy: -1.172 local terms energy: -357.646801 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -97.719 Dist. restrs. and SS energy: -217.800 (S_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: 199 Temperature: 1.100000 Total energy: -1322.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.634896 (E_RNA) where: Base-Base interactions energy: -764.120 where: short stacking energy: -333.470 Base-Backbone interact. energy: -0.600 local terms energy: -343.914498 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -103.291 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1295.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.857017 (E_RNA) where: Base-Base interactions energy: -729.967 where: short stacking energy: -321.239 Base-Backbone interact. energy: -1.601 local terms energy: -351.288684 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -98.163 Dist. restrs. and SS energy: -212.400 (S_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: 199 Temperature: 1.200000 Total energy: -1220.092620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.092620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.492620 (E_RNA) where: Base-Base interactions energy: -696.352 where: short stacking energy: -285.917 Base-Backbone interact. energy: -3.052 local terms energy: -301.088540 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -80.405 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1203.153962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.153962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.353962 (E_RNA) where: Base-Base interactions energy: -683.965 where: short stacking energy: -295.537 Base-Backbone interact. energy: -0.594 local terms energy: -300.795120 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -70.659 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -217.800 (S_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: 199 Temperature: 1.300000 Total energy: -1149.062980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.062980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.462980 (E_RNA) where: Base-Base interactions energy: -647.956 where: short stacking energy: -275.026 Base-Backbone interact. energy: -1.657 local terms energy: -279.850687 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1143.261782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.261782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.661782 (E_RNA) where: Base-Base interactions energy: -645.628 where: short stacking energy: -255.405 Base-Backbone interact. energy: -1.612 local terms energy: -276.422438 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -74.782 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1433.971903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.971903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.771903 (E_RNA) where: Base-Base interactions energy: -847.447 where: short stacking energy: -350.294 Base-Backbone interact. energy: -2.461 local terms energy: -360.864325 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -76.858 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -99.223 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1392.606030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.206030 (E_RNA) where: Base-Base interactions energy: -811.008 where: short stacking energy: -358.192 Base-Backbone interact. energy: -2.101 local terms energy: -358.096619 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -107.101 Dist. restrs. and SS energy: -221.400 (S_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: 200 Temperature: 1.000000 Total energy: -1372.068316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.068316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.668316 (E_RNA) where: Base-Base interactions energy: -814.851 where: short stacking energy: -348.012 Base-Backbone interact. energy: -1.942 local terms energy: -333.875388 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -96.783 Dist. restrs. and SS energy: -221.400 (S_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: 200 Temperature: 1.050000 Total energy: -1357.504358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.504358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.304358 (E_RNA) where: Base-Base interactions energy: -768.896 where: short stacking energy: -325.213 Base-Backbone interact. energy: -0.020 local terms energy: -365.388306 where: bonds (distance) C4'-P energy: -67.037 bonds (distance) P-C4' energy: -65.565 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -103.821 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1321.669821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.669821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.269821 (E_RNA) where: Base-Base interactions energy: -773.415 where: short stacking energy: -331.632 Base-Backbone interact. energy: -1.714 local terms energy: -325.140496 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: -221.400 (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: 200 Temperature: 1.150000 Total energy: -1298.723133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.723133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.523133 (E_RNA) where: Base-Base interactions energy: -747.194 where: short stacking energy: -319.014 Base-Backbone interact. energy: 0.116 local terms energy: -328.445234 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -92.068 Dist. restrs. and SS energy: -223.200 (S_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: 200 Temperature: 1.200000 Total energy: -1255.717752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.717752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.917752 (E_RNA) where: Base-Base interactions energy: -733.625 where: short stacking energy: -318.581 Base-Backbone interact. energy: -1.685 local terms energy: -302.607469 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -88.712 Dist. restrs. and SS energy: -217.800 (S_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: 200 Temperature: 1.250000 Total energy: -1215.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.057995 (E_RNA) where: Base-Base interactions energy: -697.199 where: short stacking energy: -289.882 Base-Backbone interact. energy: -2.351 local terms energy: -298.507276 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -87.621 Dist. restrs. and SS energy: -217.800 (S_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: 200 Temperature: 1.300000 Total energy: -1157.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.494751 (E_RNA) where: Base-Base interactions energy: -655.515 where: short stacking energy: -272.762 Base-Backbone interact. energy: 2.156 local terms energy: -281.135215 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1158.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.059162 (E_RNA) where: Base-Base interactions energy: -662.393 where: short stacking energy: -257.413 Base-Backbone interact. energy: -1.054 local terms energy: -275.612025 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1436.961225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.961225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.561225 (E_RNA) where: Base-Base interactions energy: -858.221 where: short stacking energy: -353.608 Base-Backbone interact. energy: -1.402 local terms energy: -355.938359 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -100.473 Dist. restrs. and SS energy: -221.400 (S_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: 201 Temperature: 0.950000 Total energy: -1403.107251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.107251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.907251 (E_RNA) where: Base-Base interactions energy: -818.885 where: short stacking energy: -348.367 Base-Backbone interact. energy: -0.917 local terms energy: -360.104989 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -75.623 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -102.060 Dist. restrs. and SS energy: -223.200 (S_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: 201 Temperature: 1.000000 Total energy: -1388.847620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.847620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.447620 (E_RNA) where: Base-Base interactions energy: -797.471 where: short stacking energy: -353.006 Base-Backbone interact. energy: -2.673 local terms energy: -367.303871 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -109.209 Dist. restrs. and SS energy: -221.400 (S_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: 201 Temperature: 1.050000 Total energy: -1361.390236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.390236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.590236 (E_RNA) where: Base-Base interactions energy: -791.997 where: short stacking energy: -351.453 Base-Backbone interact. energy: -1.383 local terms energy: -350.209991 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -83.571 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -100.901 Dist. restrs. and SS energy: -217.800 (S_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: 201 Temperature: 1.100000 Total energy: -1322.724610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.724610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.124610 (E_RNA) where: Base-Base interactions energy: -770.000 where: short stacking energy: -314.036 Base-Backbone interact. energy: -0.374 local terms energy: -332.750686 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -90.318 Dist. restrs. and SS energy: -219.600 (S_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: 201 Temperature: 1.150000 Total energy: -1293.678739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.678739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.878739 (E_RNA) where: Base-Base interactions energy: -753.296 where: short stacking energy: -320.189 Base-Backbone interact. energy: -0.795 local terms energy: -321.787469 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -73.140 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -104.126 Dist. restrs. and SS energy: -217.800 (S_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: 201 Temperature: 1.200000 Total energy: -1230.842592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.842592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.042592 (E_RNA) where: Base-Base interactions energy: -703.528 where: short stacking energy: -311.675 Base-Backbone interact. energy: -0.958 local terms energy: -308.555890 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -70.863 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -85.544 Dist. restrs. and SS energy: -217.800 (S_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: 201 Temperature: 1.250000 Total energy: -1217.250630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.250630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.050630 (E_RNA) where: Base-Base interactions energy: -690.832 where: short stacking energy: -284.490 Base-Backbone interact. energy: -0.576 local terms energy: -302.642090 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1183.840492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.840492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.040492 (E_RNA) where: Base-Base interactions energy: -692.908 where: short stacking energy: -293.415 Base-Backbone interact. energy: -1.912 local terms energy: -280.220999 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: -208.800 (S_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: 201 Temperature: 1.350000 Total energy: -1107.914324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.914324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.914324 (E_RNA) where: Base-Base interactions energy: -630.658 where: short stacking energy: -253.881 Base-Backbone interact. energy: -1.539 local terms energy: -259.716847 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1447.544781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.544781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.344781 (E_RNA) where: Base-Base interactions energy: -863.417 where: short stacking energy: -358.800 Base-Backbone interact. energy: -3.588 local terms energy: -357.339595 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -100.546 Dist. restrs. and SS energy: -223.200 (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: 202 Temperature: 0.950000 Total energy: -1404.620231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.620231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.420231 (E_RNA) where: Base-Base interactions energy: -821.944 where: short stacking energy: -363.038 Base-Backbone interact. energy: -1.232 local terms energy: -367.244554 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -107.559 Dist. restrs. and SS energy: -214.200 (S_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: 202 Temperature: 1.000000 Total energy: -1367.054624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.054624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.854624 (E_RNA) where: Base-Base interactions energy: -798.649 where: short stacking energy: -337.043 Base-Backbone interact. energy: -1.876 local terms energy: -343.329882 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -99.953 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1319.368415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.368415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.968415 (E_RNA) where: Base-Base interactions energy: -758.601 where: short stacking energy: -340.734 Base-Backbone interact. energy: -0.834 local terms energy: -338.533215 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -82.320 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: -221.400 (S_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: 202 Temperature: 1.100000 Total energy: -1335.451595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.451595 (E_RNA) where: Base-Base interactions energy: -749.789 where: short stacking energy: -328.515 Base-Backbone interact. energy: -1.195 local terms energy: -368.467472 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -105.560 Dist. restrs. and SS energy: -216.000 (S_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: 202 Temperature: 1.150000 Total energy: -1291.952227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.752227 (E_RNA) where: Base-Base interactions energy: -755.600 where: short stacking energy: -328.265 Base-Backbone interact. energy: -0.139 local terms energy: -313.013836 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: -223.200 (S_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: 202 Temperature: 1.200000 Total energy: -1273.690082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.690082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.890082 (E_RNA) where: Base-Base interactions energy: -750.216 where: short stacking energy: -319.787 Base-Backbone interact. energy: -1.976 local terms energy: -303.698754 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -86.328 Dist. restrs. and SS energy: -217.800 (S_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: 202 Temperature: 1.250000 Total energy: -1177.163216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.163216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.763216 (E_RNA) where: Base-Base interactions energy: -678.718 where: short stacking energy: -263.741 Base-Backbone interact. energy: -0.825 local terms energy: -276.219999 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -221.400 (S_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: 202 Temperature: 1.300000 Total energy: -1124.811943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.811943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.411943 (E_RNA) where: Base-Base interactions energy: -629.474 where: short stacking energy: -269.699 Base-Backbone interact. energy: -1.253 local terms energy: -281.685197 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: -212.400 (S_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: 202 Temperature: 1.350000 Total energy: -1142.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.743359 (E_RNA) where: Base-Base interactions energy: -652.910 where: short stacking energy: -252.908 Base-Backbone interact. energy: -0.573 local terms energy: -269.260212 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1454.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.500853 (E_RNA) where: Base-Base interactions energy: -858.727 where: short stacking energy: -359.320 Base-Backbone interact. energy: -1.404 local terms energy: -373.370236 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: -221.400 (S_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: 203 Temperature: 0.950000 Total energy: -1401.049414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.049414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.849414 (E_RNA) where: Base-Base interactions energy: -812.756 where: short stacking energy: -356.516 Base-Backbone interact. energy: -1.220 local terms energy: -363.873407 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -107.691 Dist. restrs. and SS energy: -223.200 (S_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: 203 Temperature: 1.000000 Total energy: -1382.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.435182 (E_RNA) where: Base-Base interactions energy: -799.667 where: short stacking energy: -346.943 Base-Backbone interact. energy: -1.191 local terms energy: -358.576957 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1347.975402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.975402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.775402 (E_RNA) where: Base-Base interactions energy: -787.957 where: short stacking energy: -333.162 Base-Backbone interact. energy: -1.638 local terms energy: -335.180717 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -105.672 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1318.542301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.542301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.742301 (E_RNA) where: Base-Base interactions energy: -752.926 where: short stacking energy: -325.506 Base-Backbone interact. energy: -2.432 local terms energy: -345.384609 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -97.854 Dist. restrs. and SS energy: -217.800 (S_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: -1292.269638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.269638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.669638 (E_RNA) where: Base-Base interactions energy: -743.015 where: short stacking energy: -312.774 Base-Backbone interact. energy: -1.510 local terms energy: -328.144346 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: -219.600 (S_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: -1229.851873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.851873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.851873 (E_RNA) where: Base-Base interactions energy: -710.764 where: short stacking energy: -298.721 Base-Backbone interact. energy: -1.156 local terms energy: -301.932003 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -90.552 Dist. restrs. and SS energy: -216.000 (S_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: 203 Temperature: 1.250000 Total energy: -1203.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.460367 (E_RNA) where: Base-Base interactions energy: -713.333 where: short stacking energy: -296.698 Base-Backbone interact. energy: -2.287 local terms energy: -273.840731 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -80.191 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1116.759471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.759471 (E_RNA) where: Base-Base interactions energy: -619.371 where: short stacking energy: -267.494 Base-Backbone interact. energy: 0.285 local terms energy: -281.673835 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: -216.000 (S_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: 203 Temperature: 1.350000 Total energy: -1125.318565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.318565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.318565 (E_RNA) where: Base-Base interactions energy: -629.174 where: short stacking energy: -260.673 Base-Backbone interact. energy: 0.235 local terms energy: -280.379395 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1450.689071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.689071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.289071 (E_RNA) where: Base-Base interactions energy: -848.813 where: short stacking energy: -349.203 Base-Backbone interact. energy: -2.988 local terms energy: -377.488033 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -83.395 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -98.093 Dist. restrs. and SS energy: -221.400 (S_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: 204 Temperature: 0.950000 Total energy: -1400.137425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.137425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.937425 (E_RNA) where: Base-Base interactions energy: -814.540 where: short stacking energy: -349.953 Base-Backbone interact. energy: -2.353 local terms energy: -360.044459 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -103.751 Dist. restrs. and SS energy: -223.200 (S_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: 204 Temperature: 1.000000 Total energy: -1383.566847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.566847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.366847 (E_RNA) where: Base-Base interactions energy: -782.969 where: short stacking energy: -347.160 Base-Backbone interact. energy: -0.988 local terms energy: -376.409058 where: bonds (distance) C4'-P energy: -65.700 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -107.985 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1337.692833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.692833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.492833 (E_RNA) where: Base-Base interactions energy: -765.638 where: short stacking energy: -333.237 Base-Backbone interact. energy: -0.415 local terms energy: -348.439419 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -106.059 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1292.403258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.403258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.803258 (E_RNA) where: Base-Base interactions energy: -749.066 where: short stacking energy: -312.947 Base-Backbone interact. energy: -1.009 local terms energy: -322.728379 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -94.032 Dist. restrs. and SS energy: -219.600 (S_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: 204 Temperature: 1.150000 Total energy: -1292.616626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.616626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.616626 (E_RNA) where: Base-Base interactions energy: -755.526 where: short stacking energy: -311.414 Base-Backbone interact. energy: -0.428 local terms energy: -320.662395 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -96.220 Dist. restrs. and SS energy: -216.000 (S_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: 204 Temperature: 1.200000 Total energy: -1219.432004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.432004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.032004 (E_RNA) where: Base-Base interactions energy: -689.769 where: short stacking energy: -284.524 Base-Backbone interact. energy: -0.802 local terms energy: -307.460809 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -81.506 Dist. restrs. and SS energy: -221.400 (S_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: 204 Temperature: 1.250000 Total energy: -1215.339044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.339044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.539044 (E_RNA) where: Base-Base interactions energy: -675.127 where: short stacking energy: -290.280 Base-Backbone interact. energy: -2.130 local terms energy: -320.282559 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: -217.800 (S_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: 204 Temperature: 1.300000 Total energy: -1130.834962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.834962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.034962 (E_RNA) where: Base-Base interactions energy: -627.903 where: short stacking energy: -257.960 Base-Backbone interact. energy: -0.687 local terms energy: -284.444981 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: -217.800 (S_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: 204 Temperature: 1.350000 Total energy: -1110.529910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.529910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.329910 (E_RNA) where: Base-Base interactions energy: -622.521 where: short stacking energy: -260.369 Base-Backbone interact. energy: -1.720 local terms energy: -272.088564 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: -214.200 (S_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: 205 Temperature: 0.900000 Total energy: -1445.638319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.638319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.238319 (E_RNA) where: Base-Base interactions energy: -864.141 where: short stacking energy: -364.156 Base-Backbone interact. energy: -3.206 local terms energy: -356.890701 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: -221.400 (S_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: 205 Temperature: 0.950000 Total energy: -1403.268831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.268831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.268831 (E_RNA) where: Base-Base interactions energy: -836.563 where: short stacking energy: -356.667 Base-Backbone interact. energy: 1.491 local terms energy: -352.196830 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -77.116 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -103.763 Dist. restrs. and SS energy: -216.000 (S_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: 205 Temperature: 1.000000 Total energy: -1353.310426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.310426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.910426 (E_RNA) where: Base-Base interactions energy: -789.885 where: short stacking energy: -325.860 Base-Backbone interact. energy: -1.244 local terms energy: -340.781268 where: bonds (distance) C4'-P energy: -65.929 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -95.041 Dist. restrs. and SS energy: -221.400 (S_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: 205 Temperature: 1.050000 Total energy: -1349.481277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.481277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.281277 (E_RNA) where: Base-Base interactions energy: -782.204 where: short stacking energy: -338.580 Base-Backbone interact. energy: -0.569 local terms energy: -343.508186 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -101.763 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1302.887158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.887158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.087158 (E_RNA) where: Base-Base interactions energy: -750.395 where: short stacking energy: -320.431 Base-Backbone interact. energy: -0.860 local terms energy: -333.831733 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -95.844 Dist. restrs. and SS energy: -217.800 (S_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: 205 Temperature: 1.150000 Total energy: -1303.811439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.811439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.611439 (E_RNA) where: Base-Base interactions energy: -758.967 where: short stacking energy: -318.017 Base-Backbone interact. energy: -0.794 local terms energy: -329.850930 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -97.550 Dist. restrs. and SS energy: -214.200 (S_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: 205 Temperature: 1.200000 Total energy: -1211.438339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.438339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.638339 (E_RNA) where: Base-Base interactions energy: -714.407 where: short stacking energy: -292.770 Base-Backbone interact. energy: -2.895 local terms energy: -276.336444 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -88.439 Dist. restrs. and SS energy: -217.800 (S_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: 205 Temperature: 1.250000 Total energy: -1224.880850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.880850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.480850 (E_RNA) where: Base-Base interactions energy: -710.035 where: short stacking energy: -319.853 Base-Backbone interact. energy: -2.370 local terms energy: -291.075383 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -96.270 Dist. restrs. and SS energy: -221.400 (S_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: 205 Temperature: 1.300000 Total energy: -1171.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.587311 (E_RNA) where: Base-Base interactions energy: -678.740 where: short stacking energy: -276.663 Base-Backbone interact. energy: -2.221 local terms energy: -270.626455 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: -219.600 (S_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: 205 Temperature: 1.350000 Total energy: -1138.035664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.035664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.235664 (E_RNA) where: Base-Base interactions energy: -647.820 where: short stacking energy: -269.759 Base-Backbone interact. energy: -1.271 local terms energy: -271.144131 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1452.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.789547 (E_RNA) where: Base-Base interactions energy: -862.821 where: short stacking energy: -362.389 Base-Backbone interact. energy: -1.956 local terms energy: -365.012449 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -106.801 Dist. restrs. and SS energy: -223.200 (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: 206 Temperature: 0.950000 Total energy: -1390.157315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.157315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.757315 (E_RNA) where: Base-Base interactions energy: -824.381 where: short stacking energy: -356.469 Base-Backbone interact. energy: -0.915 local terms energy: -343.460778 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -98.329 Dist. restrs. and SS energy: -221.400 (S_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: 206 Temperature: 1.000000 Total energy: -1392.260722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.260722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.660722 (E_RNA) where: Base-Base interactions energy: -811.935 where: short stacking energy: -353.301 Base-Backbone interact. energy: -1.778 local terms energy: -358.947951 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -105.059 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1345.445204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.445204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.245204 (E_RNA) where: Base-Base interactions energy: -779.620 where: short stacking energy: -326.797 Base-Backbone interact. energy: -0.809 local terms energy: -341.815598 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -101.596 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1338.402239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.402239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.002239 (E_RNA) where: Base-Base interactions energy: -776.858 where: short stacking energy: -337.498 Base-Backbone interact. energy: -1.009 local terms energy: -339.134570 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -70.597 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -102.177 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1301.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.626144 (E_RNA) where: Base-Base interactions energy: -759.684 where: short stacking energy: -320.127 Base-Backbone interact. energy: 1.558 local terms energy: -330.500229 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -95.806 Dist. restrs. and SS energy: -212.400 (S_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: 206 Temperature: 1.200000 Total energy: -1216.700102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.700102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.100102 (E_RNA) where: Base-Base interactions energy: -682.469 where: short stacking energy: -271.399 Base-Backbone interact. energy: -1.834 local terms energy: -312.796599 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1219.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.077887 (E_RNA) where: Base-Base interactions energy: -705.830 where: short stacking energy: -285.533 Base-Backbone interact. energy: -0.663 local terms energy: -289.585100 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1188.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.493507 (E_RNA) where: Base-Base interactions energy: -687.740 where: short stacking energy: -284.984 Base-Backbone interact. energy: -1.268 local terms energy: -278.485636 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -79.061 Dist. restrs. and SS energy: -221.400 (S_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: 206 Temperature: 1.350000 Total energy: -1116.069042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.069042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.469042 (E_RNA) where: Base-Base interactions energy: -654.692 where: short stacking energy: -265.446 Base-Backbone interact. energy: 0.146 local terms energy: -241.922826 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1454.358943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.358943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.158943 (E_RNA) where: Base-Base interactions energy: -866.406 where: short stacking energy: -355.511 Base-Backbone interact. energy: -4.512 local terms energy: -360.241069 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -101.826 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1395.387137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.387137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.987137 (E_RNA) where: Base-Base interactions energy: -810.864 where: short stacking energy: -344.895 Base-Backbone interact. energy: -0.910 local terms energy: -362.213283 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -75.355 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -105.893 Dist. restrs. and SS energy: -221.400 (S_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: 207 Temperature: 1.000000 Total energy: -1386.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.955142 (E_RNA) where: Base-Base interactions energy: -819.676 where: short stacking energy: -355.286 Base-Backbone interact. energy: -0.376 local terms energy: -342.902871 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -63.924 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -101.143 Dist. restrs. and SS energy: -223.200 (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: 207 Temperature: 1.050000 Total energy: -1336.907112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.907112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.307112 (E_RNA) where: Base-Base interactions energy: -775.258 where: short stacking energy: -336.874 Base-Backbone interact. energy: -1.204 local terms energy: -340.845627 where: bonds (distance) C4'-P energy: -66.517 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -97.116 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1320.057632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.057632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.457632 (E_RNA) where: Base-Base interactions energy: -761.463 where: short stacking energy: -330.845 Base-Backbone interact. energy: -0.266 local terms energy: -338.728242 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -101.101 Dist. restrs. and SS energy: -219.600 (S_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: 207 Temperature: 1.150000 Total energy: -1301.930060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.930060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.130060 (E_RNA) where: Base-Base interactions energy: -753.908 where: short stacking energy: -315.655 Base-Backbone interact. energy: -0.992 local terms energy: -329.230551 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: -217.800 (S_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: 207 Temperature: 1.200000 Total energy: -1218.807084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.807084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.207084 (E_RNA) where: Base-Base interactions energy: -705.172 where: short stacking energy: -284.026 Base-Backbone interact. energy: -1.752 local terms energy: -292.283426 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1247.196872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.196872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.396872 (E_RNA) where: Base-Base interactions energy: -739.224 where: short stacking energy: -316.299 Base-Backbone interact. energy: -1.089 local terms energy: -289.083724 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -217.800 (S_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: 207 Temperature: 1.300000 Total energy: -1154.641598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.641598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.441598 (E_RNA) where: Base-Base interactions energy: -663.096 where: short stacking energy: -268.053 Base-Backbone interact. energy: 0.034 local terms energy: -268.378900 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1080.394814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.394814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.794814 (E_RNA) where: Base-Base interactions energy: -614.624 where: short stacking energy: -242.285 Base-Backbone interact. energy: 0.164 local terms energy: -255.334966 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1455.280057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.280057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.880057 (E_RNA) where: Base-Base interactions energy: -853.124 where: short stacking energy: -360.545 Base-Backbone interact. energy: -3.341 local terms energy: -377.414733 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -80.899 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -105.647 Dist. restrs. and SS energy: -221.400 (S_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: 208 Temperature: 0.950000 Total energy: -1398.818913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.818913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.218913 (E_RNA) where: Base-Base interactions energy: -809.261 where: short stacking energy: -365.997 Base-Backbone interact. energy: -2.514 local terms energy: -367.443969 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -110.111 Dist. restrs. and SS energy: -219.600 (S_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: 208 Temperature: 1.000000 Total energy: -1365.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.368333 (E_RNA) where: Base-Base interactions energy: -791.642 where: short stacking energy: -336.930 Base-Backbone interact. energy: -1.126 local terms energy: -351.600212 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: -221.400 (S_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: 208 Temperature: 1.050000 Total energy: -1373.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.014582 (E_RNA) where: Base-Base interactions energy: -800.306 where: short stacking energy: -337.303 Base-Backbone interact. energy: -1.401 local terms energy: -350.307510 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: -221.400 (S_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: 208 Temperature: 1.100000 Total energy: -1325.588704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.588704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.988704 (E_RNA) where: Base-Base interactions energy: -773.153 where: short stacking energy: -318.939 Base-Backbone interact. energy: -0.233 local terms energy: -332.602852 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -101.914 Dist. restrs. and SS energy: -219.600 (S_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: 208 Temperature: 1.150000 Total energy: -1300.738557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.738557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.938557 (E_RNA) where: Base-Base interactions energy: -751.018 where: short stacking energy: -312.044 Base-Backbone interact. energy: 0.993 local terms energy: -332.913198 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -89.200 Dist. restrs. and SS energy: -217.800 (S_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: 208 Temperature: 1.200000 Total energy: -1269.666515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.666515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.866515 (E_RNA) where: Base-Base interactions energy: -721.604 where: short stacking energy: -317.576 Base-Backbone interact. energy: -0.857 local terms energy: -329.405188 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -73.330 flat angles P-C4'-P energy: -49.557 tors. eta vs tors. theta energy: -96.010 Dist. restrs. and SS energy: -217.800 (S_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: 208 Temperature: 1.250000 Total energy: -1223.080166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.080166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.680166 (E_RNA) where: Base-Base interactions energy: -702.890 where: short stacking energy: -287.018 Base-Backbone interact. energy: -0.426 local terms energy: -298.364124 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -85.675 Dist. restrs. and SS energy: -221.400 (S_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: 208 Temperature: 1.300000 Total energy: -1112.848979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.848979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.848979 (E_RNA) where: Base-Base interactions energy: -616.104 where: short stacking energy: -273.006 Base-Backbone interact. energy: -0.593 local terms energy: -289.152713 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: -207.000 (S_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: 208 Temperature: 1.350000 Total energy: -1145.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.158098 (E_RNA) where: Base-Base interactions energy: -647.784 where: short stacking energy: -269.519 Base-Backbone interact. energy: -0.948 local terms energy: -280.426782 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -81.859 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1444.334860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.334860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.934860 (E_RNA) where: Base-Base interactions energy: -844.590 where: short stacking energy: -356.048 Base-Backbone interact. energy: -3.575 local terms energy: -374.770079 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -80.379 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -106.154 Dist. restrs. and SS energy: -221.400 (S_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: 209 Temperature: 0.950000 Total energy: -1393.038791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.038791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.838791 (E_RNA) where: Base-Base interactions energy: -809.074 where: short stacking energy: -345.834 Base-Backbone interact. energy: -3.297 local terms energy: -357.467785 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -53.353 tors. eta vs tors. theta energy: -102.719 Dist. restrs. and SS energy: -223.200 (S_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: 209 Temperature: 1.000000 Total energy: -1385.775664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.775664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.375664 (E_RNA) where: Base-Base interactions energy: -806.969 where: short stacking energy: -350.553 Base-Backbone interact. energy: -0.421 local terms energy: -356.985448 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -107.641 Dist. restrs. and SS energy: -221.400 (S_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: 209 Temperature: 1.050000 Total energy: -1346.696247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.696247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.096247 (E_RNA) where: Base-Base interactions energy: -807.003 where: short stacking energy: -321.395 Base-Backbone interact. energy: -0.605 local terms energy: -319.489050 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -93.265 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1327.883887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.883887 (E_RNA) where: Base-Base interactions energy: -761.574 where: short stacking energy: -333.768 Base-Backbone interact. energy: -1.714 local terms energy: -348.596344 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -98.592 Dist. restrs. and SS energy: -216.000 (S_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: 209 Temperature: 1.150000 Total energy: -1285.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.351394 (E_RNA) where: Base-Base interactions energy: -745.605 where: short stacking energy: -317.997 Base-Backbone interact. energy: -1.578 local terms energy: -317.167889 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: -221.400 (S_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: 209 Temperature: 1.200000 Total energy: -1278.750027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.750027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.550027 (E_RNA) where: Base-Base interactions energy: -750.898 where: short stacking energy: -323.320 Base-Backbone interact. energy: 0.047 local terms energy: -304.698362 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -97.899 Dist. restrs. and SS energy: -223.200 (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: 209 Temperature: 1.250000 Total energy: -1202.071936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.071936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.871936 (E_RNA) where: Base-Base interactions energy: -684.837 where: short stacking energy: -294.540 Base-Backbone interact. energy: 0.099 local terms energy: -294.133975 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1123.564615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.564615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.964615 (E_RNA) where: Base-Base interactions energy: -638.532 where: short stacking energy: -270.424 Base-Backbone interact. energy: -0.883 local terms energy: -273.549494 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -210.600 (S_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: 209 Temperature: 1.350000 Total energy: -1130.791209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.791209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.791209 (E_RNA) where: Base-Base interactions energy: -641.412 where: short stacking energy: -266.579 Base-Backbone interact. energy: 1.447 local terms energy: -274.826307 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1456.474936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.474936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.874936 (E_RNA) where: Base-Base interactions energy: -863.884 where: short stacking energy: -349.434 Base-Backbone interact. energy: -2.506 local terms energy: -370.484919 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -77.821 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -99.288 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1395.407954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.407954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.207954 (E_RNA) where: Base-Base interactions energy: -794.277 where: short stacking energy: -349.180 Base-Backbone interact. energy: -1.695 local terms energy: -376.235787 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -80.192 flat angles P-C4'-P energy: -54.936 tors. eta vs tors. theta energy: -104.013 Dist. restrs. and SS energy: -223.200 (S_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: 210 Temperature: 1.000000 Total energy: -1388.229843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.229843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.829843 (E_RNA) where: Base-Base interactions energy: -814.855 where: short stacking energy: -344.320 Base-Backbone interact. energy: -0.840 local terms energy: -351.134573 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -100.777 Dist. restrs. and SS energy: -221.400 (S_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: 210 Temperature: 1.050000 Total energy: -1359.804732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.804732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.604732 (E_RNA) where: Base-Base interactions energy: -802.751 where: short stacking energy: -348.685 Base-Backbone interact. energy: -0.150 local terms energy: -342.703725 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -103.884 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1336.587487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.587487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.987487 (E_RNA) where: Base-Base interactions energy: -779.275 where: short stacking energy: -335.706 Base-Backbone interact. energy: -2.000 local terms energy: -335.713266 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -51.948 tors. eta vs tors. theta energy: -93.733 Dist. restrs. and SS energy: -219.600 (S_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: 210 Temperature: 1.150000 Total energy: -1286.081570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.081570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.081570 (E_RNA) where: Base-Base interactions energy: -750.223 where: short stacking energy: -312.757 Base-Backbone interact. energy: -2.617 local terms energy: -317.241023 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -90.738 Dist. restrs. and SS energy: -216.000 (S_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: 210 Temperature: 1.200000 Total energy: -1213.841156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.841156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.441156 (E_RNA) where: Base-Base interactions energy: -707.871 where: short stacking energy: -286.684 Base-Backbone interact. energy: 2.183 local terms energy: -295.752742 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: -212.400 (S_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: 210 Temperature: 1.250000 Total energy: -1214.450836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.450836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.250836 (E_RNA) where: Base-Base interactions energy: -698.731 where: short stacking energy: -306.594 Base-Backbone interact. energy: -0.954 local terms energy: -300.565738 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -86.902 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1151.660304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.660304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.860304 (E_RNA) where: Base-Base interactions energy: -656.395 where: short stacking energy: -262.770 Base-Backbone interact. energy: -0.614 local terms energy: -276.851595 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: -217.800 (S_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: 210 Temperature: 1.350000 Total energy: -1102.448368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.448368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.448368 (E_RNA) where: Base-Base interactions energy: -641.358 where: short stacking energy: -272.461 Base-Backbone interact. energy: 4.352 local terms energy: -267.442154 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: -198.000 (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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1459.435484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.435484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.235484 (E_RNA) where: Base-Base interactions energy: -867.715 where: short stacking energy: -358.553 Base-Backbone interact. energy: -2.664 local terms energy: -365.856875 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -105.158 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1382.333921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.333921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.733921 (E_RNA) where: Base-Base interactions energy: -801.930 where: short stacking energy: -344.338 Base-Backbone interact. energy: -2.480 local terms energy: -358.324518 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -103.986 Dist. restrs. and SS energy: -219.600 (S_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: 211 Temperature: 1.000000 Total energy: -1383.630080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.630080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.030080 (E_RNA) where: Base-Base interactions energy: -818.134 where: short stacking energy: -340.596 Base-Backbone interact. energy: -0.966 local terms energy: -344.929736 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -73.583 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1356.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.727923 (E_RNA) where: Base-Base interactions energy: -785.964 where: short stacking energy: -335.409 Base-Backbone interact. energy: -1.526 local terms energy: -351.238255 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -77.713 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -100.319 Dist. restrs. and SS energy: -217.800 (S_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: 211 Temperature: 1.100000 Total energy: -1321.111557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.111557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.311557 (E_RNA) where: Base-Base interactions energy: -757.779 where: short stacking energy: -332.981 Base-Backbone interact. energy: -0.801 local terms energy: -344.731794 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -102.031 Dist. restrs. and SS energy: -217.800 (S_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: 211 Temperature: 1.150000 Total energy: -1272.972174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.972174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.172174 (E_RNA) where: Base-Base interactions energy: -748.538 where: short stacking energy: -316.462 Base-Backbone interact. energy: -2.852 local terms energy: -303.781565 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -86.231 Dist. restrs. and SS energy: -217.800 (S_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: 211 Temperature: 1.200000 Total energy: -1234.736800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.736800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.136800 (E_RNA) where: Base-Base interactions energy: -711.514 where: short stacking energy: -309.399 Base-Backbone interact. energy: -1.376 local terms energy: -302.247246 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -85.134 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1203.959716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.959716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.159716 (E_RNA) where: Base-Base interactions energy: -685.290 where: short stacking energy: -276.564 Base-Backbone interact. energy: -0.169 local terms energy: -300.701028 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: -217.800 (S_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: -1158.479146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.479146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.479146 (E_RNA) where: Base-Base interactions energy: -667.697 where: short stacking energy: -275.447 Base-Backbone interact. energy: 1.027 local terms energy: -275.809826 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: -216.000 (S_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: 211 Temperature: 1.350000 Total energy: -1064.849244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.849244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.449244 (E_RNA) where: Base-Base interactions energy: -617.652 where: short stacking energy: -244.204 Base-Backbone interact. energy: -2.785 local terms energy: -241.013021 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: -203.400 (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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1449.068623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.068623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.668623 (E_RNA) where: Base-Base interactions energy: -840.995 where: short stacking energy: -356.785 Base-Backbone interact. energy: -1.786 local terms energy: -384.887692 where: bonds (distance) C4'-P energy: -76.617 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -76.488 flat angles P-C4'-P energy: -53.870 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: -221.400 (S_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: 212 Temperature: 0.950000 Total energy: -1376.753465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.753465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.553465 (E_RNA) where: Base-Base interactions energy: -798.317 where: short stacking energy: -353.646 Base-Backbone interact. energy: -6.124 local terms energy: -349.112889 where: bonds (distance) C4'-P energy: -64.693 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -53.482 tors. eta vs tors. theta energy: -103.043 Dist. restrs. and SS energy: -223.200 (S_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: -1370.938830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.938830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.938830 (E_RNA) where: Base-Base interactions energy: -785.283 where: short stacking energy: -345.639 Base-Backbone interact. energy: -0.434 local terms energy: -369.222318 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -110.061 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1358.990821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.990821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.790821 (E_RNA) where: Base-Base interactions energy: -798.901 where: short stacking energy: -348.884 Base-Backbone interact. energy: 0.110 local terms energy: -336.999482 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1311.155014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.155014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.355014 (E_RNA) where: Base-Base interactions energy: -759.411 where: short stacking energy: -327.158 Base-Backbone interact. energy: -1.377 local terms energy: -332.567132 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -99.004 Dist. restrs. and SS energy: -217.800 (S_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: 212 Temperature: 1.150000 Total energy: -1280.775727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.775727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.175727 (E_RNA) where: Base-Base interactions energy: -740.210 where: short stacking energy: -304.882 Base-Backbone interact. energy: -2.940 local terms energy: -318.025859 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: -219.600 (S_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: 212 Temperature: 1.200000 Total energy: -1249.751982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.751982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.151982 (E_RNA) where: Base-Base interactions energy: -707.431 where: short stacking energy: -315.295 Base-Backbone interact. energy: -0.373 local terms energy: -322.347463 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1188.849664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.849664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.849664 (E_RNA) where: Base-Base interactions energy: -678.357 where: short stacking energy: -280.771 Base-Backbone interact. energy: -0.086 local terms energy: -303.407124 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -207.000 (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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1122.717803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.717803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.317803 (E_RNA) where: Base-Base interactions energy: -637.369 where: short stacking energy: -279.358 Base-Backbone interact. energy: -0.698 local terms energy: -281.251106 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: -203.400 (S_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: -1150.923419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.923419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.523419 (E_RNA) where: Base-Base interactions energy: -649.659 where: short stacking energy: -263.707 Base-Backbone interact. energy: 0.937 local terms energy: -280.801210 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1454.592909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.592909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.192909 (E_RNA) where: Base-Base interactions energy: -870.468 where: short stacking energy: -363.032 Base-Backbone interact. energy: -1.641 local terms energy: -361.083989 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -104.165 Dist. restrs. and SS energy: -221.400 (S_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: 213 Temperature: 0.950000 Total energy: -1402.965934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.965934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.365934 (E_RNA) where: Base-Base interactions energy: -811.843 where: short stacking energy: -339.122 Base-Backbone interact. energy: -1.460 local terms energy: -370.063123 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -74.687 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -100.051 Dist. restrs. and SS energy: -219.600 (S_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: -1381.960800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.960800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.360800 (E_RNA) where: Base-Base interactions energy: -815.353 where: short stacking energy: -349.937 Base-Backbone interact. energy: -0.384 local terms energy: -346.623644 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -55.660 tors. eta vs tors. theta energy: -104.102 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1353.308466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.308466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.908466 (E_RNA) where: Base-Base interactions energy: -795.084 where: short stacking energy: -350.853 Base-Backbone interact. energy: -0.888 local terms energy: -344.936062 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -70.434 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -106.030 Dist. restrs. and SS energy: -212.400 (S_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: 213 Temperature: 1.100000 Total energy: -1308.024910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.624910 (E_RNA) where: Base-Base interactions energy: -763.161 where: short stacking energy: -316.406 Base-Backbone interact. energy: -1.359 local terms energy: -322.104457 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -94.028 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1277.128789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.128789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.728789 (E_RNA) where: Base-Base interactions energy: -736.546 where: short stacking energy: -313.918 Base-Backbone interact. energy: -2.113 local terms energy: -317.069975 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -88.501 Dist. restrs. and SS energy: -221.400 (S_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: 213 Temperature: 1.200000 Total energy: -1257.307362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.307362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.307362 (E_RNA) where: Base-Base interactions energy: -714.861 where: short stacking energy: -309.990 Base-Backbone interact. energy: -2.351 local terms energy: -324.095778 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -95.857 Dist. restrs. and SS energy: -216.000 (S_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: 213 Temperature: 1.250000 Total energy: -1183.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.364507 (E_RNA) where: Base-Base interactions energy: -684.542 where: short stacking energy: -280.569 Base-Backbone interact. energy: -2.636 local terms energy: -277.186524 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -84.731 Dist. restrs. and SS energy: -219.600 (S_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: 213 Temperature: 1.300000 Total energy: -1107.860439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.860439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.060439 (E_RNA) where: Base-Base interactions energy: -622.791 where: short stacking energy: -256.038 Base-Backbone interact. energy: -1.489 local terms energy: -283.781087 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: -199.800 (S_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: -1146.883309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.883309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.283309 (E_RNA) where: Base-Base interactions energy: -663.797 where: short stacking energy: -281.132 Base-Backbone interact. energy: -0.362 local terms energy: -263.124649 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1446.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.800043 (E_RNA) where: Base-Base interactions energy: -848.217 where: short stacking energy: -341.896 Base-Backbone interact. energy: -4.743 local terms energy: -371.839647 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -107.398 Dist. restrs. and SS energy: -221.400 (S_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: 214 Temperature: 0.950000 Total energy: -1385.358604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.358604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.758604 (E_RNA) where: Base-Base interactions energy: -811.014 where: short stacking energy: -347.295 Base-Backbone interact. energy: -1.108 local terms energy: -353.636459 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -102.928 Dist. restrs. and SS energy: -219.600 (S_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: 214 Temperature: 1.000000 Total energy: -1371.596145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.596145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.996145 (E_RNA) where: Base-Base interactions energy: -806.879 where: short stacking energy: -341.101 Base-Backbone interact. energy: 0.319 local terms energy: -345.436753 where: bonds (distance) C4'-P energy: -69.253 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -74.209 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -107.886 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1358.950696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.950696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.550696 (E_RNA) where: Base-Base interactions energy: -796.338 where: short stacking energy: -353.168 Base-Backbone interact. energy: -1.316 local terms energy: -339.897290 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: -221.400 (S_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: 214 Temperature: 1.100000 Total energy: -1324.345841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.345841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.545841 (E_RNA) where: Base-Base interactions energy: -781.771 where: short stacking energy: -334.561 Base-Backbone interact. energy: -0.942 local terms energy: -323.833533 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -75.528 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: -217.800 (S_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: 214 Temperature: 1.150000 Total energy: -1261.446622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.446622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.846622 (E_RNA) where: Base-Base interactions energy: -720.890 where: short stacking energy: -307.944 Base-Backbone interact. energy: 0.094 local terms energy: -321.051100 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -83.256 Dist. restrs. and SS energy: -219.600 (S_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: 214 Temperature: 1.200000 Total energy: -1249.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.743851 (E_RNA) where: Base-Base interactions energy: -713.711 where: short stacking energy: -309.056 Base-Backbone interact. energy: -1.059 local terms energy: -314.974177 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1184.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.251981 (E_RNA) where: Base-Base interactions energy: -667.362 where: short stacking energy: -273.650 Base-Backbone interact. energy: 0.954 local terms energy: -298.844727 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -81.836 Dist. restrs. and SS energy: -219.600 (S_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: -1164.102091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.102091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.102091 (E_RNA) where: Base-Base interactions energy: -657.125 where: short stacking energy: -275.924 Base-Backbone interact. energy: -0.170 local terms energy: -290.806571 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: -216.000 (S_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: 214 Temperature: 1.350000 Total energy: -1076.018242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.018242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.018242 (E_RNA) where: Base-Base interactions energy: -620.455 where: short stacking energy: -264.299 Base-Backbone interact. energy: -0.874 local terms energy: -247.689423 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1460.978286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.978286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.778286 (E_RNA) where: Base-Base interactions energy: -878.617 where: short stacking energy: -369.562 Base-Backbone interact. energy: -2.325 local terms energy: -356.836218 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -67.973 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1383.142063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.142063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.942063 (E_RNA) where: Base-Base interactions energy: -809.156 where: short stacking energy: -343.500 Base-Backbone interact. energy: 3.458 local terms energy: -354.244099 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -77.346 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: -223.200 (S_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: 215 Temperature: 1.000000 Total energy: -1364.507096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.507096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.907096 (E_RNA) where: Base-Base interactions energy: -792.321 where: short stacking energy: -345.995 Base-Backbone interact. energy: -2.171 local terms energy: -350.414523 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -107.716 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1333.587456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.587456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.987456 (E_RNA) where: Base-Base interactions energy: -773.127 where: short stacking energy: -331.306 Base-Backbone interact. energy: -0.814 local terms energy: -340.047298 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -71.042 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: -219.600 (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: 215 Temperature: 1.100000 Total energy: -1318.330019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.330019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.730019 (E_RNA) where: Base-Base interactions energy: -763.929 where: short stacking energy: -321.074 Base-Backbone interact. energy: -2.394 local terms energy: -332.407206 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -92.563 Dist. restrs. and SS energy: -219.600 (S_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: 215 Temperature: 1.150000 Total energy: -1264.208967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.208967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.408967 (E_RNA) where: Base-Base interactions energy: -725.475 where: short stacking energy: -315.461 Base-Backbone interact. energy: -2.428 local terms energy: -318.505805 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -87.918 Dist. restrs. and SS energy: -217.800 (S_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: 215 Temperature: 1.200000 Total energy: -1227.514208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.514208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.914208 (E_RNA) where: Base-Base interactions energy: -709.561 where: short stacking energy: -294.102 Base-Backbone interact. energy: -0.960 local terms energy: -297.393052 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -70.777 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -82.111 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1211.572315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.572315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.972315 (E_RNA) where: Base-Base interactions energy: -690.098 where: short stacking energy: -295.312 Base-Backbone interact. energy: -0.674 local terms energy: -301.200427 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -87.884 Dist. restrs. and SS energy: -219.600 (S_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: 215 Temperature: 1.300000 Total energy: -1150.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.508404 (E_RNA) where: Base-Base interactions energy: -626.543 where: short stacking energy: -259.299 Base-Backbone interact. energy: -1.098 local terms energy: -306.867161 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: -216.000 (S_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: 215 Temperature: 1.350000 Total energy: -1066.449732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.449732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.449732 (E_RNA) where: Base-Base interactions energy: -575.224 where: short stacking energy: -235.672 Base-Backbone interact. energy: -0.666 local terms energy: -283.559827 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1441.222421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.222421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.822421 (E_RNA) where: Base-Base interactions energy: -850.831 where: short stacking energy: -353.640 Base-Backbone interact. energy: -3.231 local terms energy: -365.760486 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -73.008 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: -221.400 (S_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: 216 Temperature: 0.950000 Total energy: -1391.177184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.777184 (E_RNA) where: Base-Base interactions energy: -817.602 where: short stacking energy: -353.826 Base-Backbone interact. energy: -1.260 local terms energy: -350.915173 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -107.101 Dist. restrs. and SS energy: -221.400 (S_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: 216 Temperature: 1.000000 Total energy: -1374.972723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.972723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.572723 (E_RNA) where: Base-Base interactions energy: -805.138 where: short stacking energy: -359.903 Base-Backbone interact. energy: -1.524 local terms energy: -346.911598 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -64.624 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -108.856 Dist. restrs. and SS energy: -221.400 (S_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: 216 Temperature: 1.050000 Total energy: -1329.900189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.900189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.300189 (E_RNA) where: Base-Base interactions energy: -766.464 where: short stacking energy: -325.352 Base-Backbone interact. energy: -1.677 local terms energy: -342.159033 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -90.185 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1307.834670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.834670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.034670 (E_RNA) where: Base-Base interactions energy: -752.522 where: short stacking energy: -321.506 Base-Backbone interact. energy: -1.449 local terms energy: -336.063514 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -96.192 Dist. restrs. and SS energy: -217.800 (S_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: 216 Temperature: 1.150000 Total energy: -1293.043539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.043539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.443539 (E_RNA) where: Base-Base interactions energy: -748.166 where: short stacking energy: -326.978 Base-Backbone interact. energy: 1.016 local terms energy: -326.293585 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -97.927 Dist. restrs. and SS energy: -219.600 (S_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: 216 Temperature: 1.200000 Total energy: -1228.352006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.352006 (E_RNA) where: Base-Base interactions energy: -695.333 where: short stacking energy: -292.967 Base-Backbone interact. energy: 2.267 local terms energy: -319.285203 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -90.366 Dist. restrs. and SS energy: -216.000 (S_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: 216 Temperature: 1.250000 Total energy: -1175.344087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.344087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.744087 (E_RNA) where: Base-Base interactions energy: -673.042 where: short stacking energy: -279.962 Base-Backbone interact. energy: 0.163 local terms energy: -282.864700 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: -219.600 (S_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: 216 Temperature: 1.300000 Total energy: -1134.190771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.190771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.790771 (E_RNA) where: Base-Base interactions energy: -641.014 where: short stacking energy: -265.913 Base-Backbone interact. energy: -0.716 local terms energy: -280.061514 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -212.400 (S_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: 216 Temperature: 1.350000 Total energy: -1095.561335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.561335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.361335 (E_RNA) where: Base-Base interactions energy: -625.459 where: short stacking energy: -273.323 Base-Backbone interact. energy: -1.122 local terms energy: -263.779836 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: -205.200 (S_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: 217 Temperature: 0.900000 Total energy: -1431.151709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.151709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.751709 (E_RNA) where: Base-Base interactions energy: -843.945 where: short stacking energy: -346.960 Base-Backbone interact. energy: 0.613 local terms energy: -366.420048 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -101.059 Dist. restrs. and SS energy: -221.400 (S_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: 217 Temperature: 0.950000 Total energy: -1409.605539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.605539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.405539 (E_RNA) where: Base-Base interactions energy: -828.624 where: short stacking energy: -360.881 Base-Backbone interact. energy: -1.261 local terms energy: -356.521360 where: bonds (distance) C4'-P energy: -69.304 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: -223.200 (S_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: 217 Temperature: 1.000000 Total energy: -1375.508199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.508199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.308199 (E_RNA) where: Base-Base interactions energy: -780.905 where: short stacking energy: -340.246 Base-Backbone interact. energy: -2.279 local terms energy: -369.124883 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -76.434 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -104.855 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1336.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.713612 (E_RNA) where: Base-Base interactions energy: -770.725 where: short stacking energy: -337.898 Base-Backbone interact. energy: -0.381 local terms energy: -347.607719 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -104.023 Dist. restrs. and SS energy: -217.800 (S_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: 217 Temperature: 1.100000 Total energy: -1298.806116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.806116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.006116 (E_RNA) where: Base-Base interactions energy: -788.590 where: short stacking energy: -326.802 Base-Backbone interact. energy: 5.932 local terms energy: -298.348278 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -86.574 Dist. restrs. and SS energy: -217.800 (S_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: 217 Temperature: 1.150000 Total energy: -1301.452913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.452913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.652913 (E_RNA) where: Base-Base interactions energy: -757.435 where: short stacking energy: -326.815 Base-Backbone interact. energy: 3.621 local terms energy: -329.838592 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -89.970 Dist. restrs. and SS energy: -217.800 (S_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: 217 Temperature: 1.200000 Total energy: -1210.728190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.728190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.928190 (E_RNA) where: Base-Base interactions energy: -684.130 where: short stacking energy: -283.440 Base-Backbone interact. energy: -0.216 local terms energy: -308.582733 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: -217.800 (S_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: 217 Temperature: 1.250000 Total energy: -1199.013816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.613816 (E_RNA) where: Base-Base interactions energy: -689.980 where: short stacking energy: -283.561 Base-Backbone interact. energy: -1.198 local terms energy: -286.435504 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: -221.400 (S_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: 217 Temperature: 1.300000 Total energy: -1158.153291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.153291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.753291 (E_RNA) where: Base-Base interactions energy: -665.072 where: short stacking energy: -262.774 Base-Backbone interact. energy: -1.277 local terms energy: -270.404004 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: -221.400 (S_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: 217 Temperature: 1.350000 Total energy: -1128.486824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.486824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.686824 (E_RNA) where: Base-Base interactions energy: -649.472 where: short stacking energy: -271.432 Base-Backbone interact. energy: 3.826 local terms energy: -274.040706 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -63.844 flat angles C4'-P-C4' energy: -70.683 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: -208.800 (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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1454.816361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.816361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.216361 (E_RNA) where: Base-Base interactions energy: -872.160 where: short stacking energy: -362.431 Base-Backbone interact. energy: 0.076 local terms energy: -363.132593 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -97.040 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1414.375840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.375840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.575840 (E_RNA) where: Base-Base interactions energy: -822.451 where: short stacking energy: -357.009 Base-Backbone interact. energy: -0.140 local terms energy: -373.985363 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -113.412 Dist. restrs. and SS energy: -217.800 (S_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: 218 Temperature: 1.000000 Total energy: -1373.073137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.073137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.673137 (E_RNA) where: Base-Base interactions energy: -787.144 where: short stacking energy: -345.712 Base-Backbone interact. energy: -1.822 local terms energy: -362.707180 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -71.326 flat angles P-C4'-P energy: -59.047 tors. eta vs tors. theta energy: -101.938 Dist. restrs. and SS energy: -221.400 (S_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: 218 Temperature: 1.050000 Total energy: -1319.493923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.493923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.093923 (E_RNA) where: Base-Base interactions energy: -775.373 where: short stacking energy: -345.330 Base-Backbone interact. energy: -0.363 local terms energy: -322.357643 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -95.210 Dist. restrs. and SS energy: -221.400 (S_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: 218 Temperature: 1.100000 Total energy: -1298.605841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.605841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.805841 (E_RNA) where: Base-Base interactions energy: -746.869 where: short stacking energy: -324.023 Base-Backbone interact. energy: -1.819 local terms energy: -332.118274 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -92.490 Dist. restrs. and SS energy: -217.800 (S_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: 218 Temperature: 1.150000 Total energy: -1280.202207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.202207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.802207 (E_RNA) where: Base-Base interactions energy: -754.882 where: short stacking energy: -307.574 Base-Backbone interact. energy: -1.394 local terms energy: -302.526673 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: -221.400 (S_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: 218 Temperature: 1.200000 Total energy: -1204.108221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.108221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.508221 (E_RNA) where: Base-Base interactions energy: -691.424 where: short stacking energy: -291.220 Base-Backbone interact. energy: -2.914 local terms energy: -290.169821 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -77.585 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1196.381475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.381475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.781475 (E_RNA) where: Base-Base interactions energy: -686.286 where: short stacking energy: -291.651 Base-Backbone interact. energy: -0.550 local terms energy: -289.944999 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -219.600 (S_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: 218 Temperature: 1.300000 Total energy: -1136.985121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.985121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.385121 (E_RNA) where: Base-Base interactions energy: -646.810 where: short stacking energy: -267.438 Base-Backbone interact. energy: 3.346 local terms energy: -282.920991 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: -210.600 (S_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: 218 Temperature: 1.350000 Total energy: -1171.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.657700 (E_RNA) where: Base-Base interactions energy: -679.637 where: short stacking energy: -284.770 Base-Backbone interact. energy: -2.388 local terms energy: -269.633216 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1440.765170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.765170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.365170 (E_RNA) where: Base-Base interactions energy: -853.923 where: short stacking energy: -370.166 Base-Backbone interact. energy: -2.147 local terms energy: -363.295162 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -99.509 Dist. restrs. and SS energy: -221.400 (S_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: -1402.879245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.879245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.279245 (E_RNA) where: Base-Base interactions energy: -821.883 where: short stacking energy: -360.255 Base-Backbone interact. energy: -0.871 local terms energy: -360.524800 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: -219.600 (S_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: 219 Temperature: 1.000000 Total energy: -1389.023904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.023904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.623904 (E_RNA) where: Base-Base interactions energy: -806.789 where: short stacking energy: -357.775 Base-Backbone interact. energy: -1.978 local terms energy: -358.856415 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -52.421 tors. eta vs tors. theta energy: -106.006 Dist. restrs. and SS energy: -221.400 (S_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: 219 Temperature: 1.050000 Total energy: -1347.292906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.292906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.892906 (E_RNA) where: Base-Base interactions energy: -764.157 where: short stacking energy: -330.673 Base-Backbone interact. energy: -3.432 local terms energy: -358.303677 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: -221.400 (S_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: 219 Temperature: 1.100000 Total energy: -1301.666383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.666383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.266383 (E_RNA) where: Base-Base interactions energy: -737.508 where: short stacking energy: -308.789 Base-Backbone interact. energy: -0.422 local terms energy: -342.336042 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -98.047 Dist. restrs. and SS energy: -221.400 (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: 219 Temperature: 1.150000 Total energy: -1279.489988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.489988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.889988 (E_RNA) where: Base-Base interactions energy: -742.426 where: short stacking energy: -297.209 Base-Backbone interact. energy: 0.887 local terms energy: -318.350841 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -80.125 Dist. restrs. and SS energy: -219.600 (S_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: 219 Temperature: 1.200000 Total energy: -1170.120037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.120037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.120037 (E_RNA) where: Base-Base interactions energy: -671.513 where: short stacking energy: -283.661 Base-Backbone interact. energy: -2.975 local terms energy: -279.631352 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: -216.000 (S_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: 219 Temperature: 1.250000 Total energy: -1186.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.464818 (E_RNA) where: Base-Base interactions energy: -666.661 where: short stacking energy: -264.531 Base-Backbone interact. energy: -2.067 local terms energy: -299.737405 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -217.800 (S_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: 219 Temperature: 1.300000 Total energy: -1175.374634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.374634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.574634 (E_RNA) where: Base-Base interactions energy: -660.726 where: short stacking energy: -284.275 Base-Backbone interact. energy: -1.221 local terms energy: -295.627752 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -76.516 Dist. restrs. and SS energy: -217.800 (S_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: 219 Temperature: 1.350000 Total energy: -1141.656666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.656666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.456666 (E_RNA) where: Base-Base interactions energy: -652.933 where: short stacking energy: -279.827 Base-Backbone interact. energy: -0.674 local terms energy: -273.850028 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -83.995 Dist. restrs. and SS energy: -214.200 (S_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: 220 Temperature: 0.900000 Total energy: -1456.065977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.065977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.665977 (E_RNA) where: Base-Base interactions energy: -864.753 where: short stacking energy: -370.463 Base-Backbone interact. energy: -3.474 local terms energy: -366.438962 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: -221.400 (S_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: 220 Temperature: 0.950000 Total energy: -1398.130574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.130574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.730574 (E_RNA) where: Base-Base interactions energy: -822.598 where: short stacking energy: -362.099 Base-Backbone interact. energy: -2.093 local terms energy: -352.039835 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -75.003 flat angles P-C4'-P energy: -62.136 tors. eta vs tors. theta energy: -105.445 Dist. restrs. and SS energy: -221.400 (S_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: 220 Temperature: 1.000000 Total energy: -1384.618805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.618805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.018805 (E_RNA) where: Base-Base interactions energy: -789.317 where: short stacking energy: -347.763 Base-Backbone interact. energy: -1.875 local terms energy: -373.826161 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -107.578 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1368.642470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.642470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.442470 (E_RNA) where: Base-Base interactions energy: -786.241 where: short stacking energy: -338.328 Base-Backbone interact. energy: -2.443 local terms energy: -365.758503 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -71.769 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -99.120 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1303.946197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.946197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.546197 (E_RNA) where: Base-Base interactions energy: -766.290 where: short stacking energy: -324.942 Base-Backbone interact. energy: -1.641 local terms energy: -314.615660 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1268.855231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.855231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.855231 (E_RNA) where: Base-Base interactions energy: -734.366 where: short stacking energy: -319.749 Base-Backbone interact. energy: 0.651 local terms energy: -319.140572 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: -216.000 (S_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: 220 Temperature: 1.200000 Total energy: -1209.340136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.340136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.940136 (E_RNA) where: Base-Base interactions energy: -693.663 where: short stacking energy: -277.791 Base-Backbone interact. energy: 2.815 local terms energy: -306.091507 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -74.585 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: -212.400 (S_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: 220 Temperature: 1.250000 Total energy: -1136.633357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.633357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.033357 (E_RNA) where: Base-Base interactions energy: -629.332 where: short stacking energy: -266.249 Base-Backbone interact. energy: -1.872 local terms energy: -294.829869 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: -210.600 (S_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: 220 Temperature: 1.300000 Total energy: -1170.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.484049 (E_RNA) where: Base-Base interactions energy: -660.017 where: short stacking energy: -276.434 Base-Backbone interact. energy: -0.664 local terms energy: -291.802657 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: -217.800 (S_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: 220 Temperature: 1.350000 Total energy: -1153.974799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.974799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.774799 (E_RNA) where: Base-Base interactions energy: -667.532 where: short stacking energy: -270.785 Base-Backbone interact. energy: -2.197 local terms energy: -270.045637 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: -214.200 (S_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: 221 Temperature: 0.900000 Total energy: -1454.413241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.413241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.013241 (E_RNA) where: Base-Base interactions energy: -866.772 where: short stacking energy: -364.231 Base-Backbone interact. energy: -5.024 local terms energy: -361.217509 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -66.391 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -107.133 Dist. restrs. and SS energy: -221.400 (S_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: 221 Temperature: 0.950000 Total energy: -1393.551067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.551067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.151067 (E_RNA) where: Base-Base interactions energy: -823.565 where: short stacking energy: -354.135 Base-Backbone interact. energy: -1.223 local terms energy: -347.363330 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: -221.400 (S_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: 221 Temperature: 1.000000 Total energy: -1379.109081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.109081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.709081 (E_RNA) where: Base-Base interactions energy: -790.950 where: short stacking energy: -346.318 Base-Backbone interact. energy: -1.922 local terms energy: -364.837526 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -110.015 Dist. restrs. and SS energy: -221.400 (S_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: -1347.010936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.010936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.810936 (E_RNA) where: Base-Base interactions energy: -774.392 where: short stacking energy: -335.162 Base-Backbone interact. energy: -1.386 local terms energy: -348.033732 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1284.614188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.614188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.414188 (E_RNA) where: Base-Base interactions energy: -739.089 where: short stacking energy: -307.939 Base-Backbone interact. energy: -0.894 local terms energy: -321.431823 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -51.197 tors. eta vs tors. theta energy: -84.200 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1254.782286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.782286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.382286 (E_RNA) where: Base-Base interactions energy: -734.515 where: short stacking energy: -317.133 Base-Backbone interact. energy: -1.332 local terms energy: -297.535545 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: -221.400 (S_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: 221 Temperature: 1.200000 Total energy: -1226.574990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.574990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.174990 (E_RNA) where: Base-Base interactions energy: -696.614 where: short stacking energy: -293.856 Base-Backbone interact. energy: -1.236 local terms energy: -307.325692 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -69.812 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: -221.400 (S_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: 221 Temperature: 1.250000 Total energy: -1156.697946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.697946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.097946 (E_RNA) where: Base-Base interactions energy: -655.098 where: short stacking energy: -284.900 Base-Backbone interact. energy: -0.539 local terms energy: -281.460187 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: -219.600 (S_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: 221 Temperature: 1.300000 Total energy: -1153.294113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.294113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.494113 (E_RNA) where: Base-Base interactions energy: -659.254 where: short stacking energy: -276.513 Base-Backbone interact. energy: -0.105 local terms energy: -285.134644 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -55.429 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: -208.800 (S_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: 221 Temperature: 1.350000 Total energy: -1153.797510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.797510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.997510 (E_RNA) where: Base-Base interactions energy: -674.204 where: short stacking energy: -293.614 Base-Backbone interact. energy: -0.699 local terms energy: -261.094477 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -82.529 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1453.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.212272 (E_RNA) where: Base-Base interactions energy: -863.138 where: short stacking energy: -375.081 Base-Backbone interact. energy: -4.134 local terms energy: -366.940068 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -76.852 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -110.801 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1396.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.127318 (E_RNA) where: Base-Base interactions energy: -810.790 where: short stacking energy: -360.744 Base-Backbone interact. energy: -0.436 local terms energy: -361.900751 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -102.135 Dist. restrs. and SS energy: -223.200 (S_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: 222 Temperature: 1.000000 Total energy: -1367.727681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.727681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.127681 (E_RNA) where: Base-Base interactions energy: -795.303 where: short stacking energy: -348.660 Base-Backbone interact. energy: -0.474 local terms energy: -352.350987 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -100.045 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1371.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.408543 (E_RNA) where: Base-Base interactions energy: -812.663 where: short stacking energy: -362.964 Base-Backbone interact. energy: 0.308 local terms energy: -336.054389 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -103.900 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1295.595076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.595076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.195076 (E_RNA) where: Base-Base interactions energy: -767.729 where: short stacking energy: -329.210 Base-Backbone interact. energy: 0.466 local terms energy: -306.932178 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1251.112120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.112120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.112120 (E_RNA) where: Base-Base interactions energy: -703.024 where: short stacking energy: -310.342 Base-Backbone interact. energy: -0.881 local terms energy: -331.207531 where: bonds (distance) C4'-P energy: -66.256 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: -216.000 (S_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: 222 Temperature: 1.200000 Total energy: -1213.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.014630 (E_RNA) where: Base-Base interactions energy: -695.175 where: short stacking energy: -289.058 Base-Backbone interact. energy: -0.439 local terms energy: -296.401231 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: -221.400 (S_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: 222 Temperature: 1.250000 Total energy: -1198.892437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.892437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.092437 (E_RNA) where: Base-Base interactions energy: -690.998 where: short stacking energy: -300.068 Base-Backbone interact. energy: -1.803 local terms energy: -288.291604 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -83.078 Dist. restrs. and SS energy: -217.800 (S_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: 222 Temperature: 1.300000 Total energy: -1173.857352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.857352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.057352 (E_RNA) where: Base-Base interactions energy: -700.149 where: short stacking energy: -282.162 Base-Backbone interact. energy: -1.031 local terms energy: -254.877614 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -217.800 (S_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: 222 Temperature: 1.350000 Total energy: -1105.261617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.261617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.861617 (E_RNA) where: Base-Base interactions energy: -621.671 where: short stacking energy: -257.427 Base-Backbone interact. energy: 0.358 local terms energy: -271.549225 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1444.062703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.062703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.662703 (E_RNA) where: Base-Base interactions energy: -858.684 where: short stacking energy: -360.277 Base-Backbone interact. energy: -2.499 local terms energy: -361.479657 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -60.466 tors. eta vs tors. theta energy: -102.989 Dist. restrs. and SS energy: -221.400 (S_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: 223 Temperature: 0.950000 Total energy: -1386.642430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.642430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.242430 (E_RNA) where: Base-Base interactions energy: -799.000 where: short stacking energy: -349.500 Base-Backbone interact. energy: -0.465 local terms energy: -365.777804 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -74.715 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -105.505 Dist. restrs. and SS energy: -221.400 (S_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: 223 Temperature: 1.000000 Total energy: -1364.854818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.254818 (E_RNA) where: Base-Base interactions energy: -815.215 where: short stacking energy: -357.981 Base-Backbone interact. energy: -0.121 local terms energy: -329.918878 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -99.125 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1382.864638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.864638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.264638 (E_RNA) where: Base-Base interactions energy: -794.230 where: short stacking energy: -353.133 Base-Backbone interact. energy: -1.420 local terms energy: -367.614546 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -107.347 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1311.639454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.639454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.039454 (E_RNA) where: Base-Base interactions energy: -778.766 where: short stacking energy: -321.852 Base-Backbone interact. energy: -2.017 local terms energy: -311.256893 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -88.935 Dist. restrs. and SS energy: -219.600 (S_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: 223 Temperature: 1.150000 Total energy: -1249.240618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.240618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.440618 (E_RNA) where: Base-Base interactions energy: -709.618 where: short stacking energy: -304.706 Base-Backbone interact. energy: -2.190 local terms energy: -319.632235 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: -217.800 (S_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: 223 Temperature: 1.200000 Total energy: -1213.789359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.789359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.189359 (E_RNA) where: Base-Base interactions energy: -705.776 where: short stacking energy: -288.170 Base-Backbone interact. energy: 2.095 local terms energy: -290.509011 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1219.625499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.625499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.825499 (E_RNA) where: Base-Base interactions energy: -696.307 where: short stacking energy: -285.357 Base-Backbone interact. energy: -2.085 local terms energy: -303.433816 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: -217.800 (S_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: 223 Temperature: 1.300000 Total energy: -1151.665904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.665904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.865904 (E_RNA) where: Base-Base interactions energy: -671.082 where: short stacking energy: -277.050 Base-Backbone interact. energy: -1.031 local terms energy: -270.752345 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: -208.800 (S_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: 223 Temperature: 1.350000 Total energy: -1074.499198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.499198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.099198 (E_RNA) where: Base-Base interactions energy: -615.747 where: short stacking energy: -248.756 Base-Backbone interact. energy: -0.284 local terms energy: -246.068162 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1447.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.571925 (E_RNA) where: Base-Base interactions energy: -855.038 where: short stacking energy: -363.638 Base-Backbone interact. energy: -3.883 local terms energy: -367.650591 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -65.644 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -108.285 Dist. restrs. and SS energy: -221.400 (S_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: 224 Temperature: 0.950000 Total energy: -1397.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.525462 (E_RNA) where: Base-Base interactions energy: -818.048 where: short stacking energy: -357.010 Base-Backbone interact. energy: -1.025 local terms energy: -355.452238 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -102.386 Dist. restrs. and SS energy: -223.200 (S_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: 224 Temperature: 1.000000 Total energy: -1345.888118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.888118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.288118 (E_RNA) where: Base-Base interactions energy: -797.524 where: short stacking energy: -339.049 Base-Backbone interact. energy: -3.240 local terms energy: -325.524756 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -98.914 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1342.199286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.199286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.999286 (E_RNA) where: Base-Base interactions energy: -781.804 where: short stacking energy: -334.716 Base-Backbone interact. energy: -1.061 local terms energy: -336.134286 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -95.565 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1314.581540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.581540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.381540 (E_RNA) where: Base-Base interactions energy: -762.581 where: short stacking energy: -321.461 Base-Backbone interact. energy: -2.929 local terms energy: -325.872235 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1241.549040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.549040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.149040 (E_RNA) where: Base-Base interactions energy: -716.132 where: short stacking energy: -303.737 Base-Backbone interact. energy: -0.287 local terms energy: -303.730615 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -92.065 Dist. restrs. and SS energy: -221.400 (S_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: 224 Temperature: 1.200000 Total energy: -1231.757906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.757906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.757906 (E_RNA) where: Base-Base interactions energy: -710.679 where: short stacking energy: -298.222 Base-Backbone interact. energy: -0.431 local terms energy: -304.647667 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -90.581 Dist. restrs. and SS energy: -216.000 (S_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: 224 Temperature: 1.250000 Total energy: -1187.150006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.550006 (E_RNA) where: Base-Base interactions energy: -691.673 where: short stacking energy: -273.005 Base-Backbone interact. energy: 0.528 local terms energy: -276.404843 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: -219.600 (S_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: 224 Temperature: 1.300000 Total energy: -1161.576270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.576270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.376270 (E_RNA) where: Base-Base interactions energy: -683.922 where: short stacking energy: -291.051 Base-Backbone interact. energy: -0.502 local terms energy: -262.952240 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -73.975 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1100.811331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.811331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.211331 (E_RNA) where: Base-Base interactions energy: -627.264 where: short stacking energy: -246.270 Base-Backbone interact. energy: 2.882 local terms energy: -265.829896 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1447.852834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.852834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.452834 (E_RNA) where: Base-Base interactions energy: -854.385 where: short stacking energy: -361.571 Base-Backbone interact. energy: -2.708 local terms energy: -369.359467 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -107.858 Dist. restrs. and SS energy: -221.400 (S_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: 225 Temperature: 0.950000 Total energy: -1418.105806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.105806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.705806 (E_RNA) where: Base-Base interactions energy: -828.864 where: short stacking energy: -360.584 Base-Backbone interact. energy: -1.683 local terms energy: -366.159007 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -106.130 Dist. restrs. and SS energy: -221.400 (S_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: 225 Temperature: 1.000000 Total energy: -1343.804360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.804360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.404360 (E_RNA) where: Base-Base interactions energy: -773.363 where: short stacking energy: -328.600 Base-Backbone interact. energy: -1.637 local terms energy: -347.405258 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -69.655 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -97.072 Dist. restrs. and SS energy: -221.400 (S_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: 225 Temperature: 1.050000 Total energy: -1348.019989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.019989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.419989 (E_RNA) where: Base-Base interactions energy: -763.922 where: short stacking energy: -331.131 Base-Backbone interact. energy: -2.927 local terms energy: -361.570655 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -71.786 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1319.730056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.730056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.530056 (E_RNA) where: Base-Base interactions energy: -776.159 where: short stacking energy: -317.419 Base-Backbone interact. energy: -1.070 local terms energy: -328.300490 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -86.096 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1231.896699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.896699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.296699 (E_RNA) where: Base-Base interactions energy: -699.090 where: short stacking energy: -291.242 Base-Backbone interact. energy: 1.396 local terms energy: -314.601968 where: bonds (distance) C4'-P energy: -64.845 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -84.716 Dist. restrs. and SS energy: -219.600 (S_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: 225 Temperature: 1.200000 Total energy: -1222.012312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.012312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.412312 (E_RNA) where: Base-Base interactions energy: -717.418 where: short stacking energy: -294.308 Base-Backbone interact. energy: 0.337 local terms energy: -285.331157 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1214.835317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.835317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.635317 (E_RNA) where: Base-Base interactions energy: -675.845 where: short stacking energy: -279.488 Base-Backbone interact. energy: -0.859 local terms energy: -314.930951 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -223.200 (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: 225 Temperature: 1.300000 Total energy: -1145.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.862627 (E_RNA) where: Base-Base interactions energy: -651.036 where: short stacking energy: -275.703 Base-Backbone interact. energy: -1.169 local terms energy: -273.657996 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: -219.600 (S_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: 225 Temperature: 1.350000 Total energy: -1101.219708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.219708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.219708 (E_RNA) where: Base-Base interactions energy: -619.637 where: short stacking energy: -248.409 Base-Backbone interact. energy: -1.276 local terms energy: -264.306831 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1444.712626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.712626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.312626 (E_RNA) where: Base-Base interactions energy: -851.909 where: short stacking energy: -354.826 Base-Backbone interact. energy: -3.587 local terms energy: -367.816829 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -77.299 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -106.857 Dist. restrs. and SS energy: -221.400 (S_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: 226 Temperature: 0.950000 Total energy: -1404.572087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.572087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.972087 (E_RNA) where: Base-Base interactions energy: -806.003 where: short stacking energy: -335.229 Base-Backbone interact. energy: -1.082 local terms energy: -377.887098 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -78.038 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -106.939 Dist. restrs. and SS energy: -219.600 (S_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: 226 Temperature: 1.000000 Total energy: -1381.726184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.326184 (E_RNA) where: Base-Base interactions energy: -805.814 where: short stacking energy: -354.287 Base-Backbone interact. energy: 0.390 local terms energy: -354.902193 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -105.197 Dist. restrs. and SS energy: -221.400 (S_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: 226 Temperature: 1.050000 Total energy: -1329.332669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.332669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.332669 (E_RNA) where: Base-Base interactions energy: -784.692 where: short stacking energy: -327.404 Base-Backbone interact. energy: -1.177 local terms energy: -327.463773 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -95.693 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1261.150067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.150067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.750067 (E_RNA) where: Base-Base interactions energy: -715.075 where: short stacking energy: -305.317 Base-Backbone interact. energy: -1.382 local terms energy: -323.293743 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -85.021 Dist. restrs. and SS energy: -221.400 (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: 226 Temperature: 1.150000 Total energy: -1284.743719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.743719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.543719 (E_RNA) where: Base-Base interactions energy: -753.203 where: short stacking energy: -309.092 Base-Backbone interact. energy: -2.592 local terms energy: -314.749113 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: -214.200 (S_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: 226 Temperature: 1.200000 Total energy: -1241.416816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.416816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.016816 (E_RNA) where: Base-Base interactions energy: -718.730 where: short stacking energy: -305.544 Base-Backbone interact. energy: -3.442 local terms energy: -297.845108 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: -221.400 (S_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: 226 Temperature: 1.250000 Total energy: -1219.339317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.339317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.539317 (E_RNA) where: Base-Base interactions energy: -707.429 where: short stacking energy: -298.982 Base-Backbone interact. energy: -0.720 local terms energy: -293.389787 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: -217.800 (S_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: 226 Temperature: 1.300000 Total energy: -1137.447295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.447295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.647295 (E_RNA) where: Base-Base interactions energy: -643.863 where: short stacking energy: -261.353 Base-Backbone interact. energy: -1.284 local terms energy: -283.499954 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: -208.800 (S_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: 226 Temperature: 1.350000 Total energy: -1155.276598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.276598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.876598 (E_RNA) where: Base-Base interactions energy: -660.324 where: short stacking energy: -266.399 Base-Backbone interact. energy: -0.930 local terms energy: -272.622298 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1452.493572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.493572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.893572 (E_RNA) where: Base-Base interactions energy: -882.446 where: short stacking energy: -360.878 Base-Backbone interact. energy: -2.870 local terms energy: -347.578091 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -76.574 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -107.753 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1423.896359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.896359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.696359 (E_RNA) where: Base-Base interactions energy: -827.430 where: short stacking energy: -355.270 Base-Backbone interact. energy: 0.304 local terms energy: -373.569920 where: bonds (distance) C4'-P energy: -73.169 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -105.667 Dist. restrs. and SS energy: -223.200 (S_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: 227 Temperature: 1.000000 Total energy: -1379.059933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.059933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.859933 (E_RNA) where: Base-Base interactions energy: -799.632 where: short stacking energy: -343.291 Base-Backbone interact. energy: -1.279 local terms energy: -354.949180 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -76.390 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -100.048 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1339.021781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.021781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.621781 (E_RNA) where: Base-Base interactions energy: -763.063 where: short stacking energy: -321.807 Base-Backbone interact. energy: -2.038 local terms energy: -352.521382 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -99.889 Dist. restrs. and SS energy: -221.400 (S_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: 227 Temperature: 1.100000 Total energy: -1279.829576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.829576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.229576 (E_RNA) where: Base-Base interactions energy: -744.802 where: short stacking energy: -297.485 Base-Backbone interact. energy: -1.068 local terms energy: -314.359553 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -86.514 Dist. restrs. and SS energy: -219.600 (S_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: 227 Temperature: 1.150000 Total energy: -1270.319839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.319839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.719839 (E_RNA) where: Base-Base interactions energy: -733.749 where: short stacking energy: -318.184 Base-Backbone interact. energy: -1.354 local terms energy: -315.616823 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -88.205 Dist. restrs. and SS energy: -219.600 (S_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: 227 Temperature: 1.200000 Total energy: -1223.891870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.891870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.491870 (E_RNA) where: Base-Base interactions energy: -704.256 where: short stacking energy: -299.237 Base-Backbone interact. energy: -1.168 local terms energy: -297.067940 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -93.146 Dist. restrs. and SS energy: -221.400 (S_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: -1224.340752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.340752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.540752 (E_RNA) where: Base-Base interactions energy: -708.339 where: short stacking energy: -300.661 Base-Backbone interact. energy: -1.265 local terms energy: -296.937426 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -85.814 Dist. restrs. and SS energy: -217.800 (S_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: 227 Temperature: 1.300000 Total energy: -1175.215662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.215662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.815662 (E_RNA) where: Base-Base interactions energy: -682.320 where: short stacking energy: -281.258 Base-Backbone interact. energy: 0.512 local terms energy: -272.007647 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: -221.400 (S_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: 227 Temperature: 1.350000 Total energy: -1159.166831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.166831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.366831 (E_RNA) where: Base-Base interactions energy: -667.198 where: short stacking energy: -275.387 Base-Backbone interact. energy: -0.294 local terms energy: -273.874254 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1437.043138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.043138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.243138 (E_RNA) where: Base-Base interactions energy: -850.576 where: short stacking energy: -368.243 Base-Backbone interact. energy: -1.400 local terms energy: -367.267769 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -103.465 Dist. restrs. and SS energy: -217.800 (S_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: 228 Temperature: 0.950000 Total energy: -1418.837597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.837597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.637597 (E_RNA) where: Base-Base interactions energy: -837.538 where: short stacking energy: -347.986 Base-Backbone interact. energy: -2.089 local terms energy: -356.010700 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -106.266 Dist. restrs. and SS energy: -223.200 (S_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: 228 Temperature: 1.000000 Total energy: -1362.718032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.718032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.318032 (E_RNA) where: Base-Base interactions energy: -801.687 where: short stacking energy: -343.643 Base-Backbone interact. energy: 4.131 local terms energy: -343.762428 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -100.247 Dist. restrs. and SS energy: -221.400 (S_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: 228 Temperature: 1.050000 Total energy: -1346.673395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.673395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.873395 (E_RNA) where: Base-Base interactions energy: -779.288 where: short stacking energy: -352.014 Base-Backbone interact. energy: -2.191 local terms energy: -347.394323 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -60.545 tors. eta vs tors. theta energy: -98.018 Dist. restrs. and SS energy: -217.800 (S_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: -1303.870179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.870179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.470179 (E_RNA) where: Base-Base interactions energy: -763.317 where: short stacking energy: -305.056 Base-Backbone interact. energy: -3.624 local terms energy: -315.529343 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -86.105 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1278.182535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.182535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.382535 (E_RNA) where: Base-Base interactions energy: -735.626 where: short stacking energy: -303.968 Base-Backbone interact. energy: -0.903 local terms energy: -323.853367 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: -217.800 (S_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: 228 Temperature: 1.200000 Total energy: -1234.060562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.060562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.060562 (E_RNA) where: Base-Base interactions energy: -706.291 where: short stacking energy: -296.436 Base-Backbone interact. energy: -1.972 local terms energy: -309.797397 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -64.446 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -85.975 Dist. restrs. and SS energy: -216.000 (S_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: 228 Temperature: 1.250000 Total energy: -1217.000042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.000042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.600042 (E_RNA) where: Base-Base interactions energy: -681.927 where: short stacking energy: -290.052 Base-Backbone interact. energy: -1.395 local terms energy: -312.277985 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -71.591 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: -221.400 (S_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: 228 Temperature: 1.300000 Total energy: -1147.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.070555 (E_RNA) where: Base-Base interactions energy: -659.832 where: short stacking energy: -277.005 Base-Backbone interact. energy: -0.394 local terms energy: -269.844639 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: -217.800 (S_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: 228 Temperature: 1.350000 Total energy: -1146.923959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.923959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.723959 (E_RNA) where: Base-Base interactions energy: -656.175 where: short stacking energy: -276.430 Base-Backbone interact. energy: -1.998 local terms energy: -274.550616 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: -214.200 (S_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: -1404.201649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.201649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.801649 (E_RNA) where: Base-Base interactions energy: -818.994 where: short stacking energy: -356.082 Base-Backbone interact. energy: -1.282 local terms energy: -362.525304 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -105.223 Dist. restrs. and SS energy: -221.400 (S_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: 229 Temperature: 0.950000 Total energy: -1396.819027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.819027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.619027 (E_RNA) where: Base-Base interactions energy: -809.806 where: short stacking energy: -336.961 Base-Backbone interact. energy: -1.458 local terms energy: -362.354887 where: bonds (distance) C4'-P energy: -68.132 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -52.426 tors. eta vs tors. theta energy: -97.694 Dist. restrs. and SS energy: -223.200 (S_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: 229 Temperature: 1.000000 Total energy: -1350.854254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.854254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.454254 (E_RNA) where: Base-Base interactions energy: -787.456 where: short stacking energy: -335.384 Base-Backbone interact. energy: 0.761 local terms energy: -342.759496 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -96.239 Dist. restrs. and SS energy: -221.400 (S_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: 229 Temperature: 1.050000 Total energy: -1357.734836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.734836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.534836 (E_RNA) where: Base-Base interactions energy: -783.264 where: short stacking energy: -346.509 Base-Backbone interact. energy: -1.846 local terms energy: -349.424844 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -102.417 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1321.197195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.197195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.397195 (E_RNA) where: Base-Base interactions energy: -764.087 where: short stacking energy: -317.483 Base-Backbone interact. energy: -0.327 local terms energy: -338.983429 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -101.109 Dist. restrs. and SS energy: -217.800 (S_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: 229 Temperature: 1.150000 Total energy: -1259.816303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.816303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.216303 (E_RNA) where: Base-Base interactions energy: -701.258 where: short stacking energy: -300.976 Base-Backbone interact. energy: 2.933 local terms energy: -341.890801 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: -219.600 (S_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: 229 Temperature: 1.200000 Total energy: -1210.685782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.685782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.285782 (E_RNA) where: Base-Base interactions energy: -707.250 where: short stacking energy: -304.273 Base-Backbone interact. energy: 0.119 local terms energy: -282.154147 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: -221.400 (S_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: 229 Temperature: 1.250000 Total energy: -1213.371299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.371299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.171299 (E_RNA) where: Base-Base interactions energy: -679.867 where: short stacking energy: -294.806 Base-Backbone interact. energy: -0.311 local terms energy: -309.993603 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: -223.200 (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: 229 Temperature: 1.300000 Total energy: -1154.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.954850 (E_RNA) where: Base-Base interactions energy: -648.741 where: short stacking energy: -281.805 Base-Backbone interact. energy: -1.441 local terms energy: -300.772754 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: -203.400 (S_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: 229 Temperature: 1.350000 Total energy: -1136.614312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.614312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.814312 (E_RNA) where: Base-Base interactions energy: -642.210 where: short stacking energy: -276.721 Base-Backbone interact. energy: -1.694 local terms energy: -274.910140 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1417.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.688852 (E_RNA) where: Base-Base interactions energy: -829.102 where: short stacking energy: -352.247 Base-Backbone interact. energy: -2.257 local terms energy: -364.329740 where: bonds (distance) C4'-P energy: -71.865 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -78.915 flat angles P-C4'-P energy: -52.387 tors. eta vs tors. theta energy: -100.061 Dist. restrs. and SS energy: -221.400 (S_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: 230 Temperature: 0.950000 Total energy: -1411.617522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.617522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.817522 (E_RNA) where: Base-Base interactions energy: -847.103 where: short stacking energy: -348.781 Base-Backbone interact. energy: -1.026 local terms energy: -345.688918 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -52.608 tors. eta vs tors. theta energy: -98.724 Dist. restrs. and SS energy: -217.800 (S_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: 230 Temperature: 1.000000 Total energy: -1370.580546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.580546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.180546 (E_RNA) where: Base-Base interactions energy: -799.771 where: short stacking energy: -351.237 Base-Backbone interact. energy: 0.527 local terms energy: -349.936089 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -105.042 Dist. restrs. and SS energy: -221.400 (S_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: 230 Temperature: 1.050000 Total energy: -1346.340260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.340260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.940260 (E_RNA) where: Base-Base interactions energy: -786.893 where: short stacking energy: -336.231 Base-Backbone interact. energy: -1.513 local terms energy: -336.534552 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -101.031 Dist. restrs. and SS energy: -221.400 (S_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: 230 Temperature: 1.100000 Total energy: -1274.492832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.492832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.892832 (E_RNA) where: Base-Base interactions energy: -727.146 where: short stacking energy: -311.023 Base-Backbone interact. energy: -1.229 local terms energy: -326.518059 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -71.589 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -87.251 Dist. restrs. and SS energy: -219.600 (S_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: -1301.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.350598 (E_RNA) where: Base-Base interactions energy: -766.146 where: short stacking energy: -324.291 Base-Backbone interact. energy: -1.496 local terms energy: -315.707825 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: -217.800 (S_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: -1228.431890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.431890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.431890 (E_RNA) where: Base-Base interactions energy: -704.596 where: short stacking energy: -301.587 Base-Backbone interact. energy: -2.170 local terms energy: -305.666090 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: -216.000 (S_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: 230 Temperature: 1.250000 Total energy: -1168.587250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.587250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.987250 (E_RNA) where: Base-Base interactions energy: -648.882 where: short stacking energy: -268.085 Base-Backbone interact. energy: -1.905 local terms energy: -298.200253 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: -219.600 (S_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: 230 Temperature: 1.300000 Total energy: -1156.549684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.549684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.949684 (E_RNA) where: Base-Base interactions energy: -641.714 where: short stacking energy: -266.140 Base-Backbone interact. energy: -1.443 local terms energy: -293.792117 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: -219.600 (S_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: 230 Temperature: 1.350000 Total energy: -1135.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.463315 (E_RNA) where: Base-Base interactions energy: -638.430 where: short stacking energy: -257.033 Base-Backbone interact. energy: -2.426 local terms energy: -280.607710 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: -214.200 (S_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: -1410.633890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.633890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.433890 (E_RNA) where: Base-Base interactions energy: -816.845 where: short stacking energy: -361.474 Base-Backbone interact. energy: -1.759 local terms energy: -368.829216 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -68.958 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -101.651 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1429.758038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.758038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.358038 (E_RNA) where: Base-Base interactions energy: -855.174 where: short stacking energy: -345.369 Base-Backbone interact. energy: -2.306 local terms energy: -350.877651 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -109.809 Dist. restrs. and SS energy: -221.400 (S_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: 231 Temperature: 1.000000 Total energy: -1354.517682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.517682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.917682 (E_RNA) where: Base-Base interactions energy: -777.158 where: short stacking energy: -332.690 Base-Backbone interact. energy: -1.799 local terms energy: -355.960082 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -74.857 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -95.471 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1350.013870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.013870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.613870 (E_RNA) where: Base-Base interactions energy: -783.702 where: short stacking energy: -337.330 Base-Backbone interact. energy: -0.715 local terms energy: -344.196910 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -102.073 Dist. restrs. and SS energy: -221.400 (S_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: -1269.503110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.503110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.903110 (E_RNA) where: Base-Base interactions energy: -720.004 where: short stacking energy: -311.188 Base-Backbone interact. energy: -1.871 local terms energy: -328.028730 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -219.600 (S_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: -1283.995748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.995748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.595748 (E_RNA) where: Base-Base interactions energy: -739.368 where: short stacking energy: -296.241 Base-Backbone interact. energy: -2.917 local terms energy: -320.309928 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: -221.400 (S_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: -1213.815982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.815982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.215982 (E_RNA) where: Base-Base interactions energy: -690.089 where: short stacking energy: -293.077 Base-Backbone interact. energy: 0.263 local terms energy: -304.390558 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1217.395446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.395446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.195446 (E_RNA) where: Base-Base interactions energy: -690.761 where: short stacking energy: -294.829 Base-Backbone interact. energy: 0.476 local terms energy: -312.909966 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -87.190 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1120.264284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.264284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.464284 (E_RNA) where: Base-Base interactions energy: -621.866 where: short stacking energy: -249.235 Base-Backbone interact. energy: -1.918 local terms energy: -278.680929 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: -217.800 (S_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: 231 Temperature: 1.350000 Total energy: -1150.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.686940 (E_RNA) where: Base-Base interactions energy: -656.839 where: short stacking energy: -288.619 Base-Backbone interact. energy: 0.451 local terms energy: -276.298678 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -69.743 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1443.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.570518 (E_RNA) where: Base-Base interactions energy: -846.345 where: short stacking energy: -347.307 Base-Backbone interact. energy: -1.515 local terms energy: -374.710175 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -107.351 Dist. restrs. and SS energy: -221.400 (S_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: -1406.298893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.298893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.498893 (E_RNA) where: Base-Base interactions energy: -815.433 where: short stacking energy: -360.791 Base-Backbone interact. energy: -1.454 local terms energy: -371.612142 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -54.428 tors. eta vs tors. theta energy: -104.963 Dist. restrs. and SS energy: -217.800 (S_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: -1339.082061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.082061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.882061 (E_RNA) where: Base-Base interactions energy: -773.264 where: short stacking energy: -312.863 Base-Backbone interact. energy: -1.469 local terms energy: -341.148938 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -91.142 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1332.367421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.367421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.967421 (E_RNA) where: Base-Base interactions energy: -761.370 where: short stacking energy: -326.109 Base-Backbone interact. energy: 0.000 local terms energy: -349.597704 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -95.118 Dist. restrs. and SS energy: -221.400 (S_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: 232 Temperature: 1.100000 Total energy: -1320.890466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.890466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.890466 (E_RNA) where: Base-Base interactions energy: -774.585 where: short stacking energy: -329.285 Base-Backbone interact. energy: 3.575 local terms energy: -333.880540 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -101.152 Dist. restrs. and SS energy: -216.000 (S_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: -1268.205096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.205096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.805096 (E_RNA) where: Base-Base interactions energy: -726.075 where: short stacking energy: -312.446 Base-Backbone interact. energy: -0.894 local terms energy: -319.836523 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -88.650 Dist. restrs. and SS energy: -221.400 (S_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: -1209.973852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.973852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.573852 (E_RNA) where: Base-Base interactions energy: -683.439 where: short stacking energy: -279.903 Base-Backbone interact. energy: -0.602 local terms energy: -304.533243 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -87.702 Dist. restrs. and SS energy: -221.400 (S_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: 232 Temperature: 1.250000 Total energy: -1199.956562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.956562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.956562 (E_RNA) where: Base-Base interactions energy: -700.655 where: short stacking energy: -283.212 Base-Backbone interact. energy: 0.257 local terms energy: -283.558157 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1151.857257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.857257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.457257 (E_RNA) where: Base-Base interactions energy: -651.898 where: short stacking energy: -271.696 Base-Backbone interact. energy: 2.745 local terms energy: -290.304751 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: -212.400 (S_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: 232 Temperature: 1.350000 Total energy: -1138.122704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.122704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.522704 (E_RNA) where: Base-Base interactions energy: -632.037 where: short stacking energy: -252.654 Base-Backbone interact. energy: 2.091 local terms energy: -288.577289 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1447.918566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.918566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.718566 (E_RNA) where: Base-Base interactions energy: -844.763 where: short stacking energy: -355.875 Base-Backbone interact. energy: -1.208 local terms energy: -378.748479 where: bonds (distance) C4'-P energy: -72.886 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -105.613 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1391.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.340534 (E_RNA) where: Base-Base interactions energy: -802.969 where: short stacking energy: -347.296 Base-Backbone interact. energy: -1.052 local terms energy: -364.319246 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -75.858 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -101.334 Dist. restrs. and SS energy: -223.200 (S_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: -1374.617254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.617254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.017254 (E_RNA) where: Base-Base interactions energy: -797.335 where: short stacking energy: -340.746 Base-Backbone interact. energy: -2.867 local terms energy: -354.815502 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -98.224 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1349.631347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.631347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.031347 (E_RNA) where: Base-Base interactions energy: -802.309 where: short stacking energy: -341.463 Base-Backbone interact. energy: 2.388 local terms energy: -330.110729 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -77.950 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -99.430 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1308.124601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.124601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.924601 (E_RNA) where: Base-Base interactions energy: -755.159 where: short stacking energy: -328.987 Base-Backbone interact. energy: 0.415 local terms energy: -330.180440 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -104.308 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1249.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.520358 (E_RNA) where: Base-Base interactions energy: -708.626 where: short stacking energy: -302.694 Base-Backbone interact. energy: -2.394 local terms energy: -320.500388 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -88.792 Dist. restrs. and SS energy: -217.800 (S_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: -1259.185222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.185222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.785222 (E_RNA) where: Base-Base interactions energy: -721.505 where: short stacking energy: -311.166 Base-Backbone interact. energy: 0.400 local terms energy: -316.680344 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -84.960 Dist. restrs. and SS energy: -221.400 (S_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: 233 Temperature: 1.250000 Total energy: -1217.361430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.361430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.361430 (E_RNA) where: Base-Base interactions energy: -708.593 where: short stacking energy: -301.428 Base-Backbone interact. energy: -1.069 local terms energy: -291.700301 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1146.250383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.250383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.850383 (E_RNA) where: Base-Base interactions energy: -657.701 where: short stacking energy: -277.143 Base-Backbone interact. energy: 0.784 local terms energy: -267.933410 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: -221.400 (S_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: 233 Temperature: 1.350000 Total energy: -1105.961576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.961576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.761576 (E_RNA) where: Base-Base interactions energy: -627.596 where: short stacking energy: -259.997 Base-Backbone interact. energy: -0.160 local terms energy: -264.005625 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: -214.200 (S_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: 234 Temperature: 0.900000 Total energy: -1446.928613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.928613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.728613 (E_RNA) where: Base-Base interactions energy: -857.063 where: short stacking energy: -366.671 Base-Backbone interact. energy: -1.540 local terms energy: -365.125171 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -107.166 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1387.089593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.089593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.689593 (E_RNA) where: Base-Base interactions energy: -810.491 where: short stacking energy: -367.016 Base-Backbone interact. energy: -0.876 local terms energy: -363.322523 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -56.264 tors. eta vs tors. theta energy: -107.560 Dist. restrs. and SS energy: -212.400 (S_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: -1370.834957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.234957 (E_RNA) where: Base-Base interactions energy: -791.429 where: short stacking energy: -345.650 Base-Backbone interact. energy: -2.002 local terms energy: -357.804272 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -80.022 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1324.773119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.773119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.173119 (E_RNA) where: Base-Base interactions energy: -779.373 where: short stacking energy: -330.458 Base-Backbone interact. energy: -2.708 local terms energy: -323.092162 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1295.448194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.448194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.848194 (E_RNA) where: Base-Base interactions energy: -769.299 where: short stacking energy: -324.719 Base-Backbone interact. energy: -3.041 local terms energy: -303.507397 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: -219.600 (S_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: 234 Temperature: 1.150000 Total energy: -1231.120686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.120686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.520686 (E_RNA) where: Base-Base interactions energy: -691.047 where: short stacking energy: -285.082 Base-Backbone interact. energy: 0.197 local terms energy: -320.670762 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: -219.600 (S_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: -1226.506449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.506449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.106449 (E_RNA) where: Base-Base interactions energy: -711.341 where: short stacking energy: -297.644 Base-Backbone interact. energy: -1.014 local terms energy: -292.750892 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: -221.400 (S_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: 234 Temperature: 1.250000 Total energy: -1185.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.549488 (E_RNA) where: Base-Base interactions energy: -672.513 where: short stacking energy: -270.227 Base-Backbone interact. energy: 0.242 local terms energy: -290.279072 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1156.265380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.265380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.865380 (E_RNA) where: Base-Base interactions energy: -652.150 where: short stacking energy: -280.358 Base-Backbone interact. energy: 0.830 local terms energy: -283.546134 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1125.874818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.874818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.474818 (E_RNA) where: Base-Base interactions energy: -640.120 where: short stacking energy: -259.635 Base-Backbone interact. energy: -2.184 local terms energy: -271.171587 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1464.850839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.850839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.450839 (E_RNA) where: Base-Base interactions energy: -876.889 where: short stacking energy: -359.720 Base-Backbone interact. energy: -4.270 local terms energy: -362.292068 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -81.235 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -103.879 Dist. restrs. and SS energy: -221.400 (S_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: -1404.720736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.720736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.320736 (E_RNA) where: Base-Base interactions energy: -809.440 where: short stacking energy: -355.918 Base-Backbone interact. energy: -2.875 local terms energy: -371.005502 where: bonds (distance) C4'-P energy: -70.403 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -81.375 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -106.135 Dist. restrs. and SS energy: -221.400 (S_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: 235 Temperature: 1.000000 Total energy: -1379.738585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.738585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.138585 (E_RNA) where: Base-Base interactions energy: -801.660 where: short stacking energy: -336.448 Base-Backbone interact. energy: -1.538 local terms energy: -356.940205 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -70.944 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -107.237 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1309.431343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.431343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.031343 (E_RNA) where: Base-Base interactions energy: -756.576 where: short stacking energy: -323.630 Base-Backbone interact. energy: -2.633 local terms energy: -328.821931 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -74.401 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -92.511 Dist. restrs. and SS energy: -221.400 (S_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: 235 Temperature: 1.100000 Total energy: -1301.522196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.522196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.122196 (E_RNA) where: Base-Base interactions energy: -754.979 where: short stacking energy: -322.173 Base-Backbone interact. energy: -0.647 local terms energy: -324.496078 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -93.899 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1267.043317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.043317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.643317 (E_RNA) where: Base-Base interactions energy: -717.047 where: short stacking energy: -299.670 Base-Backbone interact. energy: 0.585 local terms energy: -329.181654 where: bonds (distance) C4'-P energy: -63.405 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: -221.400 (S_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: 235 Temperature: 1.200000 Total energy: -1186.621795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.621795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.221795 (E_RNA) where: Base-Base interactions energy: -672.968 where: short stacking energy: -277.124 Base-Backbone interact. energy: -2.451 local terms energy: -289.802517 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -74.660 Dist. restrs. and SS energy: -221.400 (S_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: 235 Temperature: 1.250000 Total energy: -1187.700634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.700634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.900634 (E_RNA) where: Base-Base interactions energy: -670.292 where: short stacking energy: -294.213 Base-Backbone interact. energy: -0.072 local terms energy: -299.536528 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -217.800 (S_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: 235 Temperature: 1.300000 Total energy: -1186.269262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.269262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.469262 (E_RNA) where: Base-Base interactions energy: -683.304 where: short stacking energy: -300.568 Base-Backbone interact. energy: -0.388 local terms energy: -284.776701 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1129.976713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.976713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.976713 (E_RNA) where: Base-Base interactions energy: -639.515 where: short stacking energy: -269.192 Base-Backbone interact. energy: -2.946 local terms energy: -271.516331 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1459.831307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.831307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.631307 (E_RNA) where: Base-Base interactions energy: -842.124 where: short stacking energy: -353.946 Base-Backbone interact. energy: -4.048 local terms energy: -390.460045 where: bonds (distance) C4'-P energy: -79.474 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -84.851 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -104.399 Dist. restrs. and SS energy: -223.200 (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: 236 Temperature: 0.950000 Total energy: -1391.937505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.937505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.737505 (E_RNA) where: Base-Base interactions energy: -802.940 where: short stacking energy: -345.416 Base-Backbone interact. energy: -1.045 local terms energy: -364.752966 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -101.483 Dist. restrs. and SS energy: -223.200 (S_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: 236 Temperature: 1.000000 Total energy: -1368.731937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.731937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.531937 (E_RNA) where: Base-Base interactions energy: -797.614 where: short stacking energy: -348.657 Base-Backbone interact. energy: -0.264 local terms energy: -347.653779 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -107.287 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1326.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.057279 (E_RNA) where: Base-Base interactions energy: -783.839 where: short stacking energy: -332.570 Base-Backbone interact. energy: -0.297 local terms energy: -322.921250 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -95.748 Dist. restrs. and SS energy: -219.600 (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: 236 Temperature: 1.100000 Total energy: -1310.540346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.540346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.940346 (E_RNA) where: Base-Base interactions energy: -763.366 where: short stacking energy: -332.986 Base-Backbone interact. energy: -1.781 local terms energy: -325.792614 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -87.060 Dist. restrs. and SS energy: -219.600 (S_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: 236 Temperature: 1.150000 Total energy: -1240.006574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.006574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.206574 (E_RNA) where: Base-Base interactions energy: -716.961 where: short stacking energy: -302.128 Base-Backbone interact. energy: 0.212 local terms energy: -305.457120 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: -217.800 (S_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: 236 Temperature: 1.200000 Total energy: -1244.025793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.025793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.425793 (E_RNA) where: Base-Base interactions energy: -707.387 where: short stacking energy: -288.768 Base-Backbone interact. energy: -2.092 local terms energy: -314.947439 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: -219.600 (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: 236 Temperature: 1.250000 Total energy: -1198.993625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.993625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.593625 (E_RNA) where: Base-Base interactions energy: -674.364 where: short stacking energy: -289.007 Base-Backbone interact. energy: -1.350 local terms energy: -301.879581 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: -221.400 (S_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: 236 Temperature: 1.300000 Total energy: -1146.453990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.453990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.053990 (E_RNA) where: Base-Base interactions energy: -638.010 where: short stacking energy: -251.889 Base-Backbone interact. energy: -0.587 local terms energy: -286.456225 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: -221.400 (S_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: 236 Temperature: 1.350000 Total energy: -1126.424405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.424405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.424405 (E_RNA) where: Base-Base interactions energy: -637.643 where: short stacking energy: -259.568 Base-Backbone interact. energy: -0.713 local terms energy: -272.068796 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1454.176975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.176975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.976975 (E_RNA) where: Base-Base interactions energy: -860.516 where: short stacking energy: -361.265 Base-Backbone interact. energy: -2.804 local terms energy: -367.657005 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -100.980 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1414.014386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.014386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.614386 (E_RNA) where: Base-Base interactions energy: -827.036 where: short stacking energy: -365.114 Base-Backbone interact. energy: -0.149 local terms energy: -365.430274 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -108.858 Dist. restrs. and SS energy: -221.400 (S_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: 237 Temperature: 1.000000 Total energy: -1372.034563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.034563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.634563 (E_RNA) where: Base-Base interactions energy: -805.186 where: short stacking energy: -342.363 Base-Backbone interact. energy: -2.237 local terms energy: -343.212178 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: -221.400 (S_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: 237 Temperature: 1.050000 Total energy: -1341.945646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.945646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.545646 (E_RNA) where: Base-Base interactions energy: -778.681 where: short stacking energy: -328.247 Base-Backbone interact. energy: 1.074 local terms energy: -342.938304 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -91.097 Dist. restrs. and SS energy: -221.400 (S_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: 237 Temperature: 1.100000 Total energy: -1313.415692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.415692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.015692 (E_RNA) where: Base-Base interactions energy: -747.608 where: short stacking energy: -325.723 Base-Backbone interact. energy: -1.930 local terms energy: -342.477494 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -56.662 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1270.419194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.419194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.019194 (E_RNA) where: Base-Base interactions energy: -723.749 where: short stacking energy: -322.454 Base-Backbone interact. energy: -0.173 local terms energy: -325.096764 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: -221.400 (S_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: 237 Temperature: 1.200000 Total energy: -1237.628676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.628676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.428676 (E_RNA) where: Base-Base interactions energy: -715.767 where: short stacking energy: -311.622 Base-Backbone interact. energy: -1.824 local terms energy: -305.837523 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -89.511 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1214.495561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.495561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.095561 (E_RNA) where: Base-Base interactions energy: -700.807 where: short stacking energy: -300.869 Base-Backbone interact. energy: -0.631 local terms energy: -291.657661 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -72.246 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -96.217 Dist. restrs. and SS energy: -221.400 (S_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: 237 Temperature: 1.300000 Total energy: -1180.454105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.454105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.854105 (E_RNA) where: Base-Base interactions energy: -675.232 where: short stacking energy: -284.001 Base-Backbone interact. energy: -0.394 local terms energy: -285.227732 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: -219.600 (S_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: 237 Temperature: 1.350000 Total energy: -1120.356336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.356336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.756336 (E_RNA) where: Base-Base interactions energy: -627.811 where: short stacking energy: -265.123 Base-Backbone interact. energy: -0.781 local terms energy: -281.164267 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1461.530358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.530358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.330358 (E_RNA) where: Base-Base interactions energy: -862.736 where: short stacking energy: -352.519 Base-Backbone interact. energy: -2.753 local terms energy: -372.840945 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -106.615 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1399.985988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.985988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.385988 (E_RNA) where: Base-Base interactions energy: -798.702 where: short stacking energy: -359.161 Base-Backbone interact. energy: -1.160 local terms energy: -380.523921 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -71.752 flat angles C4'-P-C4' energy: -80.307 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -111.243 Dist. restrs. and SS energy: -219.600 (S_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: 238 Temperature: 1.000000 Total energy: -1372.284584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.284584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.684584 (E_RNA) where: Base-Base interactions energy: -802.395 where: short stacking energy: -337.433 Base-Backbone interact. energy: -0.469 local terms energy: -349.820387 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -94.917 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1346.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.985756 (E_RNA) where: Base-Base interactions energy: -776.419 where: short stacking energy: -335.116 Base-Backbone interact. energy: -0.922 local terms energy: -349.645044 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1299.197482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.197482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.797482 (E_RNA) where: Base-Base interactions energy: -750.739 where: short stacking energy: -316.450 Base-Backbone interact. energy: -0.842 local terms energy: -326.215749 where: bonds (distance) C4'-P energy: -65.443 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -72.333 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -86.385 Dist. restrs. and SS energy: -221.400 (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: 238 Temperature: 1.150000 Total energy: -1309.504193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.504193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.704193 (E_RNA) where: Base-Base interactions energy: -768.819 where: short stacking energy: -331.709 Base-Backbone interact. energy: -1.765 local terms energy: -321.120535 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -99.158 Dist. restrs. and SS energy: -217.800 (S_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: 238 Temperature: 1.200000 Total energy: -1245.641089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.641089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.241089 (E_RNA) where: Base-Base interactions energy: -723.619 where: short stacking energy: -310.181 Base-Backbone interact. energy: -3.038 local terms energy: -306.584437 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: -212.400 (S_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: 238 Temperature: 1.250000 Total energy: -1177.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.032052 (E_RNA) where: Base-Base interactions energy: -655.858 where: short stacking energy: -283.778 Base-Backbone interact. energy: -0.387 local terms energy: -301.787066 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -219.600 (S_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: 238 Temperature: 1.300000 Total energy: -1168.321806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.321806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.721806 (E_RNA) where: Base-Base interactions energy: -682.567 where: short stacking energy: -273.117 Base-Backbone interact. energy: -0.501 local terms energy: -265.654209 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: -219.600 (S_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: 238 Temperature: 1.350000 Total energy: -1075.523331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.523331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.523331 (E_RNA) where: Base-Base interactions energy: -599.681 where: short stacking energy: -259.955 Base-Backbone interact. energy: 1.353 local terms energy: -270.194826 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1459.506754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.506754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.706754 (E_RNA) where: Base-Base interactions energy: -868.946 where: short stacking energy: -359.494 Base-Backbone interact. energy: -3.101 local terms energy: -369.659761 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -104.379 Dist. restrs. and SS energy: -217.800 (S_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: 239 Temperature: 0.950000 Total energy: -1385.349265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.349265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.949265 (E_RNA) where: Base-Base interactions energy: -823.955 where: short stacking energy: -375.912 Base-Backbone interact. energy: -0.841 local terms energy: -339.152942 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: -221.400 (S_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: 239 Temperature: 1.000000 Total energy: -1375.269589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.269589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.069589 (E_RNA) where: Base-Base interactions energy: -797.713 where: short stacking energy: -342.010 Base-Backbone interact. energy: -1.027 local terms energy: -353.329312 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -94.530 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1321.897316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.897316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.497316 (E_RNA) where: Base-Base interactions energy: -761.653 where: short stacking energy: -330.016 Base-Backbone interact. energy: -0.903 local terms energy: -337.940463 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -96.307 Dist. restrs. and SS energy: -221.400 (S_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: -1338.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.241020 (E_RNA) where: Base-Base interactions energy: -773.303 where: short stacking energy: -322.652 Base-Backbone interact. energy: -1.995 local terms energy: -341.943302 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -77.039 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -93.246 Dist. restrs. and SS energy: -221.400 (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: 239 Temperature: 1.150000 Total energy: -1317.027394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.027394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.627394 (E_RNA) where: Base-Base interactions energy: -763.799 where: short stacking energy: -324.331 Base-Backbone interact. energy: -2.073 local terms energy: -329.755188 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -94.285 Dist. restrs. and SS energy: -221.400 (S_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: 239 Temperature: 1.200000 Total energy: -1261.567724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.567724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.367724 (E_RNA) where: Base-Base interactions energy: -729.697 where: short stacking energy: -318.314 Base-Backbone interact. energy: -3.276 local terms energy: -305.394258 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -93.862 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1183.239868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.239868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.239868 (E_RNA) where: Base-Base interactions energy: -675.739 where: short stacking energy: -291.324 Base-Backbone interact. energy: -2.344 local terms energy: -289.157307 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1143.459068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.459068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.859068 (E_RNA) where: Base-Base interactions energy: -652.187 where: short stacking energy: -271.989 Base-Backbone interact. energy: -0.598 local terms energy: -271.073715 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: -219.600 (S_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: 239 Temperature: 1.350000 Total energy: -1108.084948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.084948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.084948 (E_RNA) where: Base-Base interactions energy: -645.888 where: short stacking energy: -261.525 Base-Backbone interact. energy: -1.320 local terms energy: -244.876556 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1466.178982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.178982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.978982 (E_RNA) where: Base-Base interactions energy: -867.742 where: short stacking energy: -369.268 Base-Backbone interact. energy: -3.788 local terms energy: -371.448460 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -104.419 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1385.239360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.239360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.639360 (E_RNA) where: Base-Base interactions energy: -808.955 where: short stacking energy: -350.451 Base-Backbone interact. energy: 2.863 local terms energy: -359.547003 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -78.244 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -96.922 Dist. restrs. and SS energy: -219.600 (S_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: 240 Temperature: 1.000000 Total energy: -1364.652880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.252880 (E_RNA) where: Base-Base interactions energy: -795.240 where: short stacking energy: -347.874 Base-Backbone interact. energy: -1.819 local terms energy: -346.194092 where: bonds (distance) C4'-P energy: -65.087 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: -221.400 (S_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: 240 Temperature: 1.050000 Total energy: -1355.531410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.531410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.131410 (E_RNA) where: Base-Base interactions energy: -793.467 where: short stacking energy: -344.442 Base-Backbone interact. energy: -2.221 local terms energy: -338.443396 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: -221.400 (S_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: 240 Temperature: 1.100000 Total energy: -1330.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.906028 (E_RNA) where: Base-Base interactions energy: -779.649 where: short stacking energy: -322.475 Base-Backbone interact. energy: 0.856 local terms energy: -330.112815 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -91.051 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1288.628918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.228918 (E_RNA) where: Base-Base interactions energy: -753.812 where: short stacking energy: -339.788 Base-Backbone interact. energy: -0.582 local terms energy: -312.834857 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -98.949 Dist. restrs. and SS energy: -221.400 (S_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: 240 Temperature: 1.200000 Total energy: -1243.725439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.725439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.525439 (E_RNA) where: Base-Base interactions energy: -728.858 where: short stacking energy: -316.724 Base-Backbone interact. energy: -0.020 local terms energy: -300.646917 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -72.812 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -85.063 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1221.742212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.742212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.142212 (E_RNA) where: Base-Base interactions energy: -702.730 where: short stacking energy: -300.483 Base-Backbone interact. energy: 1.013 local terms energy: -300.424645 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: -219.600 (S_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: 240 Temperature: 1.300000 Total energy: -1159.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.473016 (E_RNA) where: Base-Base interactions energy: -658.788 where: short stacking energy: -264.216 Base-Backbone interact. energy: -0.678 local terms energy: -286.006982 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1138.401111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.401111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.601111 (E_RNA) where: Base-Base interactions energy: -644.415 where: short stacking energy: -259.099 Base-Backbone interact. energy: -0.587 local terms energy: -275.599735 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1447.496146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.496146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.096146 (E_RNA) where: Base-Base interactions energy: -858.699 where: short stacking energy: -365.487 Base-Backbone interact. energy: -2.907 local terms energy: -364.489973 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -107.186 Dist. restrs. and SS energy: -221.400 (S_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: 241 Temperature: 0.950000 Total energy: -1385.192685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.192685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.792685 (E_RNA) where: Base-Base interactions energy: -801.027 where: short stacking energy: -349.669 Base-Backbone interact. energy: -1.998 local terms energy: -360.768559 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -105.126 Dist. restrs. and SS energy: -221.400 (S_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: -1368.514097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.514097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.914097 (E_RNA) where: Base-Base interactions energy: -795.721 where: short stacking energy: -353.283 Base-Backbone interact. energy: -2.766 local terms energy: -350.427635 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -103.179 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1347.751184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.751184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.151184 (E_RNA) where: Base-Base interactions energy: -786.584 where: short stacking energy: -311.330 Base-Backbone interact. energy: -1.570 local terms energy: -339.997195 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -93.785 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1349.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.722406 (E_RNA) where: Base-Base interactions energy: -806.643 where: short stacking energy: -352.630 Base-Backbone interact. energy: -0.765 local terms energy: -324.314597 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -90.698 Dist. restrs. and SS energy: -217.800 (S_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: 241 Temperature: 1.150000 Total energy: -1272.731669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.731669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.931669 (E_RNA) where: Base-Base interactions energy: -732.216 where: short stacking energy: -306.761 Base-Backbone interact. energy: -0.905 local terms energy: -321.810761 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: -217.800 (S_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: 241 Temperature: 1.200000 Total energy: -1229.105683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.105683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.505683 (E_RNA) where: Base-Base interactions energy: -693.738 where: short stacking energy: -286.719 Base-Backbone interact. energy: -1.582 local terms energy: -314.185621 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: -219.600 (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: 241 Temperature: 1.250000 Total energy: -1213.541233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.541233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.741233 (E_RNA) where: Base-Base interactions energy: -694.209 where: short stacking energy: -278.090 Base-Backbone interact. energy: -1.064 local terms energy: -300.468111 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: -217.800 (S_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: 241 Temperature: 1.300000 Total energy: -1177.969975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.969975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.769975 (E_RNA) where: Base-Base interactions energy: -658.325 where: short stacking energy: -275.434 Base-Backbone interact. energy: -1.272 local terms energy: -295.173324 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1143.001958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.001958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.601958 (E_RNA) where: Base-Base interactions energy: -656.685 where: short stacking energy: -273.157 Base-Backbone interact. energy: -1.269 local terms energy: -272.647424 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1455.007402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.007402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.807402 (E_RNA) where: Base-Base interactions energy: -860.905 where: short stacking energy: -366.451 Base-Backbone interact. energy: -5.222 local terms energy: -365.680090 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1402.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.423186 (E_RNA) where: Base-Base interactions energy: -808.413 where: short stacking energy: -346.315 Base-Backbone interact. energy: -0.152 local terms energy: -370.857447 where: bonds (distance) C4'-P energy: -59.850 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -82.660 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -104.598 Dist. restrs. and SS energy: -223.200 (S_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: 242 Temperature: 1.000000 Total energy: -1390.819099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.819099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.419099 (E_RNA) where: Base-Base interactions energy: -811.189 where: short stacking energy: -353.713 Base-Backbone interact. energy: -1.036 local terms energy: -357.194012 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -109.989 Dist. restrs. and SS energy: -221.400 (S_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: 242 Temperature: 1.050000 Total energy: -1356.457137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.457137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.257137 (E_RNA) where: Base-Base interactions energy: -793.612 where: short stacking energy: -331.472 Base-Backbone interact. energy: -1.676 local terms energy: -337.969661 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -93.198 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1283.448533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.448533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.448533 (E_RNA) where: Base-Base interactions energy: -749.669 where: short stacking energy: -312.809 Base-Backbone interact. energy: -0.062 local terms energy: -317.717483 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -93.873 Dist. restrs. and SS energy: -216.000 (S_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: 242 Temperature: 1.150000 Total energy: -1323.745906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.745906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.345906 (E_RNA) where: Base-Base interactions energy: -776.324 where: short stacking energy: -335.132 Base-Backbone interact. energy: -1.571 local terms energy: -324.450686 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -72.620 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -95.833 Dist. restrs. and SS energy: -221.400 (S_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: 242 Temperature: 1.200000 Total energy: -1199.930303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.930303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.330303 (E_RNA) where: Base-Base interactions energy: -698.472 where: short stacking energy: -302.235 Base-Backbone interact. energy: -2.347 local terms energy: -279.511403 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -67.759 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -219.600 (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: 242 Temperature: 1.250000 Total energy: -1223.214352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.214352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.614352 (E_RNA) where: Base-Base interactions energy: -703.424 where: short stacking energy: -288.279 Base-Backbone interact. energy: 1.094 local terms energy: -301.283571 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: -219.600 (S_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: 242 Temperature: 1.300000 Total energy: -1184.559945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.559945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.159945 (E_RNA) where: Base-Base interactions energy: -674.205 where: short stacking energy: -286.762 Base-Backbone interact. energy: -1.575 local terms energy: -287.380096 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1107.312800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.312800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.112800 (E_RNA) where: Base-Base interactions energy: -615.187 where: short stacking energy: -253.277 Base-Backbone interact. energy: -2.489 local terms energy: -275.436841 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -68.156 Dist. restrs. and SS energy: -214.200 (S_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: 243 Temperature: 0.900000 Total energy: -1466.629543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.629543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.429543 (E_RNA) where: Base-Base interactions energy: -861.280 where: short stacking energy: -356.338 Base-Backbone interact. energy: -2.573 local terms energy: -379.576784 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -64.314 tors. eta vs tors. theta energy: -107.322 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1395.753736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.553736 (E_RNA) where: Base-Base interactions energy: -822.659 where: short stacking energy: -363.232 Base-Backbone interact. energy: -1.472 local terms energy: -348.422795 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -107.975 Dist. restrs. and SS energy: -223.200 (S_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: 243 Temperature: 1.000000 Total energy: -1366.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.335586 (E_RNA) where: Base-Base interactions energy: -796.018 where: short stacking energy: -355.190 Base-Backbone interact. energy: -1.942 local terms energy: -345.375741 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -78.215 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -101.951 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1343.665281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.665281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.665281 (E_RNA) where: Base-Base interactions energy: -786.647 where: short stacking energy: -326.854 Base-Backbone interact. energy: 0.311 local terms energy: -341.329948 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -91.728 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1314.444518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.444518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.844518 (E_RNA) where: Base-Base interactions energy: -772.899 where: short stacking energy: -312.310 Base-Backbone interact. energy: -0.916 local terms energy: -321.029551 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: -219.600 (S_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: 243 Temperature: 1.150000 Total energy: -1316.032632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.032632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.432632 (E_RNA) where: Base-Base interactions energy: -779.541 where: short stacking energy: -333.535 Base-Backbone interact. energy: -0.669 local terms energy: -316.222960 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -93.648 Dist. restrs. and SS energy: -219.600 (S_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: 243 Temperature: 1.200000 Total energy: -1173.419021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.419021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.619021 (E_RNA) where: Base-Base interactions energy: -657.547 where: short stacking energy: -271.696 Base-Backbone interact. energy: -1.211 local terms energy: -296.861329 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: -217.800 (S_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: 243 Temperature: 1.250000 Total energy: -1212.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.685033 (E_RNA) where: Base-Base interactions energy: -694.172 where: short stacking energy: -286.185 Base-Backbone interact. energy: 1.295 local terms energy: -296.808152 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -86.247 Dist. restrs. and SS energy: -223.200 (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: 243 Temperature: 1.300000 Total energy: -1173.127992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.127992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.327992 (E_RNA) where: Base-Base interactions energy: -649.435 where: short stacking energy: -259.028 Base-Backbone interact. energy: -1.491 local terms energy: -304.402105 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1108.876189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.876189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.276189 (E_RNA) where: Base-Base interactions energy: -612.308 where: short stacking energy: -250.680 Base-Backbone interact. energy: 0.571 local terms energy: -277.538878 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1459.999228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.999228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.399228 (E_RNA) where: Base-Base interactions energy: -868.284 where: short stacking energy: -358.086 Base-Backbone interact. energy: -3.172 local terms energy: -368.943214 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -80.112 flat angles P-C4'-P energy: -60.508 tors. eta vs tors. theta energy: -101.552 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1410.879502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.879502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.879502 (E_RNA) where: Base-Base interactions energy: -812.147 where: short stacking energy: -358.156 Base-Backbone interact. energy: -2.397 local terms energy: -380.335340 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -78.100 flat angles P-C4'-P energy: -52.396 tors. eta vs tors. theta energy: -109.661 Dist. restrs. and SS energy: -216.000 (S_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: 244 Temperature: 1.000000 Total energy: -1384.831178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.631178 (E_RNA) where: Base-Base interactions energy: -812.867 where: short stacking energy: -345.139 Base-Backbone interact. energy: -1.244 local terms energy: -347.520350 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1344.222125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.222125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.422125 (E_RNA) where: Base-Base interactions energy: -791.069 where: short stacking energy: -337.552 Base-Backbone interact. energy: -0.200 local terms energy: -335.152818 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -70.574 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -95.868 Dist. restrs. and SS energy: -217.800 (S_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: 244 Temperature: 1.100000 Total energy: -1343.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.708463 (E_RNA) where: Base-Base interactions energy: -794.880 where: short stacking energy: -338.575 Base-Backbone interact. energy: -0.547 local terms energy: -328.281574 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -98.615 Dist. restrs. and SS energy: -219.600 (S_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: 244 Temperature: 1.150000 Total energy: -1311.442375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.442375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.842375 (E_RNA) where: Base-Base interactions energy: -763.817 where: short stacking energy: -331.068 Base-Backbone interact. energy: -1.148 local terms energy: -326.876974 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: -219.600 (S_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: 244 Temperature: 1.200000 Total energy: -1218.513280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.513280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.713280 (E_RNA) where: Base-Base interactions energy: -694.820 where: short stacking energy: -294.565 Base-Backbone interact. energy: 0.043 local terms energy: -305.935769 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -217.800 (S_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: 244 Temperature: 1.250000 Total energy: -1158.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.291655 (E_RNA) where: Base-Base interactions energy: -645.414 where: short stacking energy: -266.372 Base-Backbone interact. energy: -0.320 local terms energy: -291.557224 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: -221.400 (S_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: -1134.720635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.720635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.120635 (E_RNA) where: Base-Base interactions energy: -631.436 where: short stacking energy: -263.611 Base-Backbone interact. energy: -0.917 local terms energy: -282.767501 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1105.716768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.716768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.716768 (E_RNA) where: Base-Base interactions energy: -633.812 where: short stacking energy: -259.079 Base-Backbone interact. energy: -1.327 local terms energy: -254.577467 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1457.525897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.525897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.125897 (E_RNA) where: Base-Base interactions energy: -853.864 where: short stacking energy: -361.045 Base-Backbone interact. energy: -0.785 local terms energy: -381.476945 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -107.214 Dist. restrs. and SS energy: -221.400 (S_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: 245 Temperature: 0.950000 Total energy: -1411.648377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.648377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.248377 (E_RNA) where: Base-Base interactions energy: -826.574 where: short stacking energy: -354.779 Base-Backbone interact. energy: -2.774 local terms energy: -360.900377 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -75.719 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -104.690 Dist. restrs. and SS energy: -221.400 (S_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: 245 Temperature: 1.000000 Total energy: -1368.196227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.196227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.596227 (E_RNA) where: Base-Base interactions energy: -807.685 where: short stacking energy: -348.105 Base-Backbone interact. energy: 1.395 local terms energy: -342.306356 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -90.806 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1346.511307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.511307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.911307 (E_RNA) where: Base-Base interactions energy: -812.590 where: short stacking energy: -332.938 Base-Backbone interact. energy: -2.048 local terms energy: -312.273675 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -98.192 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1320.925699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.925699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.525699 (E_RNA) where: Base-Base interactions energy: -763.562 where: short stacking energy: -323.137 Base-Backbone interact. energy: -1.270 local terms energy: -334.693935 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1275.534747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.534747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.134747 (E_RNA) where: Base-Base interactions energy: -731.471 where: short stacking energy: -316.434 Base-Backbone interact. energy: -1.729 local terms energy: -320.934423 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -95.603 Dist. restrs. and SS energy: -221.400 (S_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: 245 Temperature: 1.200000 Total energy: -1249.133615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.133615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.533615 (E_RNA) where: Base-Base interactions energy: -710.313 where: short stacking energy: -295.932 Base-Backbone interact. energy: -1.404 local terms energy: -317.816991 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -85.848 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1164.966171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.966171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.166171 (E_RNA) where: Base-Base interactions energy: -667.230 where: short stacking energy: -271.671 Base-Backbone interact. energy: 0.028 local terms energy: -279.964334 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: -217.800 (S_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: 245 Temperature: 1.300000 Total energy: -1135.790008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.790008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.590008 (E_RNA) where: Base-Base interactions energy: -649.603 where: short stacking energy: -264.041 Base-Backbone interact. energy: 0.749 local terms energy: -272.735886 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1158.939485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.939485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.139485 (E_RNA) where: Base-Base interactions energy: -668.949 where: short stacking energy: -266.978 Base-Backbone interact. energy: 0.297 local terms energy: -272.487334 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1458.782455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.782455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.982455 (E_RNA) where: Base-Base interactions energy: -852.849 where: short stacking energy: -355.872 Base-Backbone interact. energy: -3.816 local terms energy: -384.317969 where: bonds (distance) C4'-P energy: -73.444 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -110.037 Dist. restrs. and SS energy: -217.800 (S_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: -1410.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.673509 (E_RNA) where: Base-Base interactions energy: -830.587 where: short stacking energy: -362.332 Base-Backbone interact. energy: -1.396 local terms energy: -355.690475 where: bonds (distance) C4'-P energy: -66.912 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -106.040 Dist. restrs. and SS energy: -223.200 (S_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: 246 Temperature: 1.000000 Total energy: -1392.284940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.284940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.884940 (E_RNA) where: Base-Base interactions energy: -826.901 where: short stacking energy: -349.905 Base-Backbone interact. energy: -1.370 local terms energy: -342.613588 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -97.319 Dist. restrs. and SS energy: -221.400 (S_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: 246 Temperature: 1.050000 Total energy: -1333.258854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.258854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.658854 (E_RNA) where: Base-Base interactions energy: -789.529 where: short stacking energy: -334.568 Base-Backbone interact. energy: 0.340 local terms energy: -324.470292 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -93.499 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1317.958206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.958206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.158206 (E_RNA) where: Base-Base interactions energy: -763.339 where: short stacking energy: -321.230 Base-Backbone interact. energy: -4.676 local terms energy: -332.143079 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -103.351 Dist. restrs. and SS energy: -217.800 (S_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: 246 Temperature: 1.150000 Total energy: -1263.675679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.675679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.075679 (E_RNA) where: Base-Base interactions energy: -723.625 where: short stacking energy: -301.104 Base-Backbone interact. energy: -2.242 local terms energy: -318.207886 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: -219.600 (S_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: 246 Temperature: 1.200000 Total energy: -1211.112384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.112384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.912384 (E_RNA) where: Base-Base interactions energy: -692.215 where: short stacking energy: -283.021 Base-Backbone interact. energy: -2.171 local terms energy: -302.527139 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -54.889 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1229.942739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.942739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.942739 (E_RNA) where: Base-Base interactions energy: -697.430 where: short stacking energy: -294.359 Base-Backbone interact. energy: -3.156 local terms energy: -313.357092 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -92.324 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1152.122004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.122004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.722004 (E_RNA) where: Base-Base interactions energy: -646.034 where: short stacking energy: -268.123 Base-Backbone interact. energy: -0.286 local terms energy: -293.401538 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -78.572 Dist. restrs. and SS energy: -212.400 (S_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: 246 Temperature: 1.350000 Total energy: -1103.623027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.623027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.423027 (E_RNA) where: Base-Base interactions energy: -616.051 where: short stacking energy: -251.686 Base-Backbone interact. energy: 1.920 local terms energy: -275.291764 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: -214.200 (S_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: 247 Temperature: 0.900000 Total energy: -1437.921228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.921228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.721228 (E_RNA) where: Base-Base interactions energy: -835.462 where: short stacking energy: -352.192 Base-Backbone interact. energy: -5.523 local terms energy: -373.736439 where: bonds (distance) C4'-P energy: -72.410 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -78.274 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -110.209 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1393.417058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.417058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.217058 (E_RNA) where: Base-Base interactions energy: -812.251 where: short stacking energy: -335.798 Base-Backbone interact. energy: -2.468 local terms energy: -355.498525 where: bonds (distance) C4'-P energy: -68.340 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -94.773 Dist. restrs. and SS energy: -223.200 (S_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: 247 Temperature: 1.000000 Total energy: -1397.574497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.574497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.174497 (E_RNA) where: Base-Base interactions energy: -819.777 where: short stacking energy: -370.187 Base-Backbone interact. energy: -1.071 local terms energy: -355.327201 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -78.026 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -111.927 Dist. restrs. and SS energy: -221.400 (S_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: 247 Temperature: 1.050000 Total energy: -1367.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.162410 (E_RNA) where: Base-Base interactions energy: -782.906 where: short stacking energy: -336.810 Base-Backbone interact. energy: -2.916 local terms energy: -365.340437 where: bonds (distance) C4'-P energy: -69.923 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1311.726598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.726598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.326598 (E_RNA) where: Base-Base interactions energy: -765.588 where: short stacking energy: -296.503 Base-Backbone interact. energy: -2.409 local terms energy: -322.329041 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -92.130 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1238.163745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.163745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.963745 (E_RNA) where: Base-Base interactions energy: -700.188 where: short stacking energy: -296.808 Base-Backbone interact. energy: -2.213 local terms energy: -312.562314 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -85.355 Dist. restrs. and SS energy: -223.200 (S_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: 247 Temperature: 1.200000 Total energy: -1208.673133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.673133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.473133 (E_RNA) where: Base-Base interactions energy: -688.889 where: short stacking energy: -284.433 Base-Backbone interact. energy: -1.720 local terms energy: -294.864436 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1191.229558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.229558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.429558 (E_RNA) where: Base-Base interactions energy: -678.834 where: short stacking energy: -275.473 Base-Backbone interact. energy: 0.271 local terms energy: -294.866570 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: -217.800 (S_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: 247 Temperature: 1.300000 Total energy: -1157.146468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.146468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.346468 (E_RNA) where: Base-Base interactions energy: -668.926 where: short stacking energy: -266.498 Base-Backbone interact. energy: -1.262 local terms energy: -269.158339 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: -217.800 (S_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: 247 Temperature: 1.350000 Total energy: -1079.391850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.591850 (E_RNA) where: Base-Base interactions energy: -593.416 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.853 local terms energy: -276.323499 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: -208.800 (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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1447.653267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.653267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.453267 (E_RNA) where: Base-Base interactions energy: -855.530 where: short stacking energy: -373.219 Base-Backbone interact. energy: -0.333 local terms energy: -368.590268 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -78.449 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -107.794 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1407.774217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.774217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.174217 (E_RNA) where: Base-Base interactions energy: -823.169 where: short stacking energy: -363.892 Base-Backbone interact. energy: -1.237 local terms energy: -363.767780 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -77.628 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: -219.600 (S_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: 248 Temperature: 1.000000 Total energy: -1388.691625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.691625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.091625 (E_RNA) where: Base-Base interactions energy: -815.807 where: short stacking energy: -357.236 Base-Backbone interact. energy: -2.302 local terms energy: -350.981854 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1344.798545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.798545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.598545 (E_RNA) where: Base-Base interactions energy: -784.016 where: short stacking energy: -342.809 Base-Backbone interact. energy: -1.622 local terms energy: -335.959634 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -101.701 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1306.920240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.920240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.120240 (E_RNA) where: Base-Base interactions energy: -767.600 where: short stacking energy: -324.998 Base-Backbone interact. energy: -2.234 local terms energy: -319.285934 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -72.461 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -95.580 Dist. restrs. and SS energy: -217.800 (S_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: 248 Temperature: 1.150000 Total energy: -1260.049348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.449348 (E_RNA) where: Base-Base interactions energy: -724.686 where: short stacking energy: -302.147 Base-Backbone interact. energy: 0.515 local terms energy: -316.278949 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: -219.600 (S_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: 248 Temperature: 1.200000 Total energy: -1242.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.230220 (E_RNA) where: Base-Base interactions energy: -707.014 where: short stacking energy: -305.359 Base-Backbone interact. energy: -1.430 local terms energy: -312.786165 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -88.122 Dist. restrs. and SS energy: -221.400 (S_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: 248 Temperature: 1.250000 Total energy: -1196.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.487178 (E_RNA) where: Base-Base interactions energy: -692.585 where: short stacking energy: -279.008 Base-Backbone interact. energy: 1.280 local terms energy: -287.181515 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: -217.800 (S_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: 248 Temperature: 1.300000 Total energy: -1171.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.855494 (E_RNA) where: Base-Base interactions energy: -661.077 where: short stacking energy: -276.811 Base-Backbone interact. energy: -1.898 local terms energy: -288.880322 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: -219.600 (S_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: 248 Temperature: 1.350000 Total energy: -1097.105446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.105446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.105446 (E_RNA) where: Base-Base interactions energy: -612.375 where: short stacking energy: -254.359 Base-Backbone interact. energy: -1.397 local terms energy: -267.333182 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1433.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.481850 (E_RNA) where: Base-Base interactions energy: -829.111 where: short stacking energy: -355.670 Base-Backbone interact. energy: -0.963 local terms energy: -382.407598 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -52.977 tors. eta vs tors. theta energy: -107.818 Dist. restrs. and SS energy: -221.400 (S_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: 249 Temperature: 0.950000 Total energy: -1399.719533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.719533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.319533 (E_RNA) where: Base-Base interactions energy: -827.176 where: short stacking energy: -371.246 Base-Backbone interact. energy: -1.196 local terms energy: -349.947986 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -105.002 Dist. restrs. and SS energy: -221.400 (S_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: 249 Temperature: 1.000000 Total energy: -1396.221843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.221843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.621843 (E_RNA) where: Base-Base interactions energy: -804.174 where: short stacking energy: -348.884 Base-Backbone interact. energy: -0.130 local terms energy: -372.318361 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -76.324 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -109.725 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1355.699291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.699291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.699291 (E_RNA) where: Base-Base interactions energy: -779.535 where: short stacking energy: -335.787 Base-Backbone interact. energy: -0.766 local terms energy: -359.397584 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -102.286 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1317.031303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.031303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.231303 (E_RNA) where: Base-Base interactions energy: -748.469 where: short stacking energy: -333.695 Base-Backbone interact. energy: 1.233 local terms energy: -351.995822 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -72.246 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -98.747 Dist. restrs. and SS energy: -217.800 (S_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: 249 Temperature: 1.150000 Total energy: -1250.718308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.718308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.318308 (E_RNA) where: Base-Base interactions energy: -727.544 where: short stacking energy: -305.178 Base-Backbone interact. energy: -0.436 local terms energy: -301.338557 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: -221.400 (S_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: 249 Temperature: 1.200000 Total energy: -1267.795704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.795704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.195704 (E_RNA) where: Base-Base interactions energy: -723.003 where: short stacking energy: -314.121 Base-Backbone interact. energy: 0.561 local terms energy: -325.753227 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -101.737 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1189.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.871870 (E_RNA) where: Base-Base interactions energy: -663.683 where: short stacking energy: -281.655 Base-Backbone interact. energy: -1.974 local terms energy: -300.214622 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1174.560068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.560068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.960068 (E_RNA) where: Base-Base interactions energy: -680.904 where: short stacking energy: -283.581 Base-Backbone interact. energy: -1.791 local terms energy: -281.265072 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -73.554 Dist. restrs. and SS energy: -210.600 (S_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: 249 Temperature: 1.350000 Total energy: -1070.910313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.910313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.910313 (E_RNA) where: Base-Base interactions energy: -606.902 where: short stacking energy: -252.200 Base-Backbone interact. energy: 3.592 local terms energy: -278.600198 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -60.121 Dist. restrs. and SS energy: -189.000 (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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1434.633403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.633403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.233403 (E_RNA) where: Base-Base interactions energy: -844.906 where: short stacking energy: -356.716 Base-Backbone interact. energy: -0.532 local terms energy: -367.794874 where: bonds (distance) C4'-P energy: -68.629 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -105.649 Dist. restrs. and SS energy: -221.400 (S_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: -1413.941249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.941249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.741249 (E_RNA) where: Base-Base interactions energy: -819.023 where: short stacking energy: -356.074 Base-Backbone interact. energy: -1.961 local terms energy: -369.758066 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -106.154 Dist. restrs. and SS energy: -223.200 (S_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: 250 Temperature: 1.000000 Total energy: -1395.479593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.479593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.079593 (E_RNA) where: Base-Base interactions energy: -808.301 where: short stacking energy: -355.472 Base-Backbone interact. energy: 3.493 local terms energy: -369.271729 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -74.224 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -101.734 Dist. restrs. and SS energy: -221.400 (S_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: 250 Temperature: 1.050000 Total energy: -1347.070722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.070722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.870722 (E_RNA) where: Base-Base interactions energy: -772.091 where: short stacking energy: -335.240 Base-Backbone interact. energy: -0.736 local terms energy: -351.043387 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -103.549 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1314.413894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.413894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.013894 (E_RNA) where: Base-Base interactions energy: -760.028 where: short stacking energy: -310.766 Base-Backbone interact. energy: -1.664 local terms energy: -331.322023 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1274.512283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.512283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.712283 (E_RNA) where: Base-Base interactions energy: -745.277 where: short stacking energy: -314.452 Base-Backbone interact. energy: -0.929 local terms energy: -310.506768 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -87.898 Dist. restrs. and SS energy: -217.800 (S_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: 250 Temperature: 1.200000 Total energy: -1214.336541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.336541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.536541 (E_RNA) where: Base-Base interactions energy: -691.716 where: short stacking energy: -275.497 Base-Backbone interact. energy: -0.353 local terms energy: -304.467812 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: -217.800 (S_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: -1247.562407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.562407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.762407 (E_RNA) where: Base-Base interactions energy: -713.814 where: short stacking energy: -305.867 Base-Backbone interact. energy: 1.609 local terms energy: -317.557474 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -86.585 Dist. restrs. and SS energy: -217.800 (S_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: -1166.781086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.781086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.381086 (E_RNA) where: Base-Base interactions energy: -665.664 where: short stacking energy: -273.259 Base-Backbone interact. energy: -0.927 local terms energy: -278.790460 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: -221.400 (S_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: 250 Temperature: 1.350000 Total energy: -1063.876824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.876824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.476824 (E_RNA) where: Base-Base interactions energy: -583.735 where: short stacking energy: -245.941 Base-Backbone interact. energy: -0.641 local terms energy: -276.101518 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -203.400 (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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1435.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.651620 (E_RNA) where: Base-Base interactions energy: -853.148 where: short stacking energy: -358.708 Base-Backbone interact. energy: -1.953 local terms energy: -357.551155 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -76.107 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -100.238 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1410.707572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.707572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.107572 (E_RNA) where: Base-Base interactions energy: -825.882 where: short stacking energy: -349.787 Base-Backbone interact. energy: -2.785 local terms energy: -362.440519 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -108.174 Dist. restrs. and SS energy: -219.600 (S_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: 251 Temperature: 1.000000 Total energy: -1383.483771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.483771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.683771 (E_RNA) where: Base-Base interactions energy: -798.765 where: short stacking energy: -350.868 Base-Backbone interact. energy: -2.516 local terms energy: -364.402766 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -102.368 Dist. restrs. and SS energy: -217.800 (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: 251 Temperature: 1.050000 Total energy: -1346.661444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.661444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.461444 (E_RNA) where: Base-Base interactions energy: -777.425 where: short stacking energy: -314.821 Base-Backbone interact. energy: -3.957 local terms energy: -342.079847 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -90.578 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1342.932303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.932303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.332303 (E_RNA) where: Base-Base interactions energy: -771.914 where: short stacking energy: -334.061 Base-Backbone interact. energy: -2.059 local terms energy: -349.358887 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -68.919 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -102.901 Dist. restrs. and SS energy: -219.600 (S_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: 251 Temperature: 1.150000 Total energy: -1197.871592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.871592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.871592 (E_RNA) where: Base-Base interactions energy: -676.112 where: short stacking energy: -291.195 Base-Backbone interact. energy: -0.952 local terms energy: -304.807743 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: -216.000 (S_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: 251 Temperature: 1.200000 Total energy: -1238.185823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.185823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.585823 (E_RNA) where: Base-Base interactions energy: -717.517 where: short stacking energy: -299.013 Base-Backbone interact. energy: 0.800 local terms energy: -301.868660 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -84.578 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1211.553432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.553432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.753432 (E_RNA) where: Base-Base interactions energy: -685.746 where: short stacking energy: -297.886 Base-Backbone interact. energy: -0.595 local terms energy: -307.412699 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: -217.800 (S_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: 251 Temperature: 1.300000 Total energy: -1203.986769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.986769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.586769 (E_RNA) where: Base-Base interactions energy: -690.067 where: short stacking energy: -285.905 Base-Backbone interact. energy: -2.209 local terms energy: -290.310356 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -88.546 Dist. restrs. and SS energy: -221.400 (S_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: 251 Temperature: 1.350000 Total energy: -1072.331810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.331810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.131810 (E_RNA) where: Base-Base interactions energy: -615.167 where: short stacking energy: -254.374 Base-Backbone interact. energy: -0.649 local terms energy: -251.315787 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: -205.200 (S_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: 252 Temperature: 0.900000 Total energy: -1438.780019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.780019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.380019 (E_RNA) where: Base-Base interactions energy: -854.400 where: short stacking energy: -360.533 Base-Backbone interact. energy: -2.629 local terms energy: -360.350569 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -105.516 Dist. restrs. and SS energy: -221.400 (S_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: 252 Temperature: 0.950000 Total energy: -1402.220609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.220609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.820609 (E_RNA) where: Base-Base interactions energy: -809.039 where: short stacking energy: -358.062 Base-Backbone interact. energy: -2.578 local terms energy: -369.203855 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -106.688 Dist. restrs. and SS energy: -221.400 (S_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: 252 Temperature: 1.000000 Total energy: -1385.910856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.910856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.310856 (E_RNA) where: Base-Base interactions energy: -811.046 where: short stacking energy: -346.757 Base-Backbone interact. energy: -1.127 local terms energy: -354.137010 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -98.673 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1357.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.485469 (E_RNA) where: Base-Base interactions energy: -789.080 where: short stacking energy: -340.294 Base-Backbone interact. energy: -0.781 local terms energy: -346.624793 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -100.341 Dist. restrs. and SS energy: -221.400 (S_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: -1324.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.017775 (E_RNA) where: Base-Base interactions energy: -758.542 where: short stacking energy: -329.741 Base-Backbone interact. energy: -0.516 local terms energy: -345.959798 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -97.450 Dist. restrs. and SS energy: -219.600 (S_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: 252 Temperature: 1.150000 Total energy: -1255.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.499186 (E_RNA) where: Base-Base interactions energy: -724.041 where: short stacking energy: -297.551 Base-Backbone interact. energy: -0.907 local terms energy: -314.550733 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -90.287 Dist. restrs. and SS energy: -216.000 (S_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: 252 Temperature: 1.200000 Total energy: -1245.958273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.958273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.158273 (E_RNA) where: Base-Base interactions energy: -721.477 where: short stacking energy: -309.293 Base-Backbone interact. energy: -3.709 local terms energy: -302.972005 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: -217.800 (S_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: 252 Temperature: 1.250000 Total energy: -1181.869736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.869736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.669736 (E_RNA) where: Base-Base interactions energy: -673.382 where: short stacking energy: -285.006 Base-Backbone interact. energy: 1.066 local terms energy: -286.353292 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -85.560 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1196.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.650687 (E_RNA) where: Base-Base interactions energy: -680.200 where: short stacking energy: -288.612 Base-Backbone interact. energy: -0.767 local terms energy: -292.683629 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -65.176 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1080.696849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.696849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.496849 (E_RNA) where: Base-Base interactions energy: -608.287 where: short stacking energy: -249.748 Base-Backbone interact. energy: -2.812 local terms energy: -255.397518 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: -214.200 (S_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: 253 Temperature: 0.900000 Total energy: -1457.343058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.343058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.943058 (E_RNA) where: Base-Base interactions energy: -856.027 where: short stacking energy: -373.495 Base-Backbone interact. energy: -4.304 local terms energy: -375.611592 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -64.318 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -109.486 Dist. restrs. and SS energy: -221.400 (S_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: 253 Temperature: 0.950000 Total energy: -1421.867759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.867759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.067759 (E_RNA) where: Base-Base interactions energy: -831.683 where: short stacking energy: -369.032 Base-Backbone interact. energy: -1.629 local terms energy: -370.755358 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -76.132 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -106.883 Dist. restrs. and SS energy: -217.800 (S_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: 253 Temperature: 1.000000 Total energy: -1361.977824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.977824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.377824 (E_RNA) where: Base-Base interactions energy: -793.755 where: short stacking energy: -329.433 Base-Backbone interact. energy: 0.601 local terms energy: -349.223589 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -94.099 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1354.590124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.590124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.990124 (E_RNA) where: Base-Base interactions energy: -800.055 where: short stacking energy: -355.580 Base-Backbone interact. energy: 0.005 local terms energy: -334.940951 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -96.731 Dist. restrs. and SS energy: -219.600 (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: 253 Temperature: 1.100000 Total energy: -1333.765893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.765893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.165893 (E_RNA) where: Base-Base interactions energy: -763.782 where: short stacking energy: -317.023 Base-Backbone interact. energy: -3.565 local terms energy: -346.818812 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -99.258 Dist. restrs. and SS energy: -219.600 (S_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: 253 Temperature: 1.150000 Total energy: -1288.422920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.422920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.622920 (E_RNA) where: Base-Base interactions energy: -741.282 where: short stacking energy: -330.972 Base-Backbone interact. energy: -2.946 local terms energy: -326.395433 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -90.737 Dist. restrs. and SS energy: -217.800 (S_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: 253 Temperature: 1.200000 Total energy: -1204.477388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.477388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.277388 (E_RNA) where: Base-Base interactions energy: -668.795 where: short stacking energy: -273.233 Base-Backbone interact. energy: 0.081 local terms energy: -312.562735 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -89.743 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1224.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.986118 (E_RNA) where: Base-Base interactions energy: -709.442 where: short stacking energy: -302.160 Base-Backbone interact. energy: -1.542 local terms energy: -294.002284 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -88.328 Dist. restrs. and SS energy: -219.600 (S_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: 253 Temperature: 1.300000 Total energy: -1150.255842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.255842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.255842 (E_RNA) where: Base-Base interactions energy: -660.749 where: short stacking energy: -273.036 Base-Backbone interact. energy: -0.969 local terms energy: -272.538055 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: -216.000 (S_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: 253 Temperature: 1.350000 Total energy: -1094.119351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.119351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.719351 (E_RNA) where: Base-Base interactions energy: -616.746 where: short stacking energy: -242.290 Base-Backbone interact. energy: -0.715 local terms energy: -273.258784 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: -203.400 (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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1437.181811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.181811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.981811 (E_RNA) where: Base-Base interactions energy: -823.397 where: short stacking energy: -368.474 Base-Backbone interact. energy: -2.110 local terms energy: -388.475669 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -107.495 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1446.265314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.265314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.665314 (E_RNA) where: Base-Base interactions energy: -851.254 where: short stacking energy: -375.097 Base-Backbone interact. energy: -2.489 local terms energy: -372.922005 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -114.053 Dist. restrs. and SS energy: -219.600 (S_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: 254 Temperature: 1.000000 Total energy: -1388.674813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.674813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.274813 (E_RNA) where: Base-Base interactions energy: -819.943 where: short stacking energy: -349.235 Base-Backbone interact. energy: -2.598 local terms energy: -344.733270 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: -221.400 (S_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: 254 Temperature: 1.050000 Total energy: -1345.370758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.370758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.570758 (E_RNA) where: Base-Base interactions energy: -779.270 where: short stacking energy: -318.053 Base-Backbone interact. energy: -0.913 local terms energy: -347.387961 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -91.226 Dist. restrs. and SS energy: -217.800 (S_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: 254 Temperature: 1.100000 Total energy: -1329.992376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.992376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.192376 (E_RNA) where: Base-Base interactions energy: -778.145 where: short stacking energy: -336.070 Base-Backbone interact. energy: -0.781 local terms energy: -333.266276 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -106.348 Dist. restrs. and SS energy: -217.800 (S_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: -1272.775506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.175506 (E_RNA) where: Base-Base interactions energy: -722.021 where: short stacking energy: -298.841 Base-Backbone interact. energy: -2.481 local terms energy: -328.673469 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -89.314 Dist. restrs. and SS energy: -219.600 (S_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: 254 Temperature: 1.200000 Total energy: -1212.502184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.502184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.302184 (E_RNA) where: Base-Base interactions energy: -691.382 where: short stacking energy: -302.506 Base-Backbone interact. energy: -2.668 local terms energy: -304.253044 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -85.053 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1175.565135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.565135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.765135 (E_RNA) where: Base-Base interactions energy: -667.171 where: short stacking energy: -274.394 Base-Backbone interact. energy: -2.428 local terms energy: -288.166245 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -81.561 Dist. restrs. and SS energy: -217.800 (S_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: 254 Temperature: 1.300000 Total energy: -1160.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.657700 (E_RNA) where: Base-Base interactions energy: -649.388 where: short stacking energy: -273.801 Base-Backbone interact. energy: -0.383 local terms energy: -290.887579 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -76.988 Dist. restrs. and SS energy: -219.600 (S_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: 254 Temperature: 1.350000 Total energy: -1104.621119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.621119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.621119 (E_RNA) where: Base-Base interactions energy: -614.722 where: short stacking energy: -265.885 Base-Backbone interact. energy: -0.491 local terms energy: -291.407651 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: -198.000 (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: 255 Temperature: 0.900000 Total energy: -1426.503529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.503529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.103529 (E_RNA) where: Base-Base interactions energy: -840.952 where: short stacking energy: -372.090 Base-Backbone interact. energy: -0.374 local terms energy: -363.777925 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -109.489 Dist. restrs. and SS energy: -221.400 (S_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: 255 Temperature: 0.950000 Total energy: -1432.900700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.900700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.100700 (E_RNA) where: Base-Base interactions energy: -840.457 where: short stacking energy: -370.710 Base-Backbone interact. energy: -0.545 local terms energy: -374.098819 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -110.089 Dist. restrs. and SS energy: -217.800 (S_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: 255 Temperature: 1.000000 Total energy: -1380.135588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.135588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.735588 (E_RNA) where: Base-Base interactions energy: -816.967 where: short stacking energy: -339.764 Base-Backbone interact. energy: 1.290 local terms energy: -343.059168 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -95.785 Dist. restrs. and SS energy: -221.400 (S_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: 255 Temperature: 1.050000 Total energy: -1354.130804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.130804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.530804 (E_RNA) where: Base-Base interactions energy: -791.876 where: short stacking energy: -331.604 Base-Backbone interact. energy: -1.372 local terms energy: -341.282836 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -86.004 Dist. restrs. and SS energy: -219.600 (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: 255 Temperature: 1.100000 Total energy: -1320.147792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.147792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.947792 (E_RNA) where: Base-Base interactions energy: -784.745 where: short stacking energy: -341.723 Base-Backbone interact. energy: 0.722 local terms energy: -312.924619 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1261.445683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.445683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.845683 (E_RNA) where: Base-Base interactions energy: -719.814 where: short stacking energy: -303.941 Base-Backbone interact. energy: -1.690 local terms energy: -320.341716 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -91.122 Dist. restrs. and SS energy: -219.600 (S_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: 255 Temperature: 1.200000 Total energy: -1232.529890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.529890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.729890 (E_RNA) where: Base-Base interactions energy: -706.920 where: short stacking energy: -297.131 Base-Backbone interact. energy: -0.493 local terms energy: -307.316595 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: -217.800 (S_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: 255 Temperature: 1.250000 Total energy: -1200.854508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.854508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.854508 (E_RNA) where: Base-Base interactions energy: -688.641 where: short stacking energy: -295.661 Base-Backbone interact. energy: -0.548 local terms energy: -295.665431 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -83.518 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1152.910778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.910778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.710778 (E_RNA) where: Base-Base interactions energy: -662.399 where: short stacking energy: -279.052 Base-Backbone interact. energy: -1.228 local terms energy: -275.083442 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1104.124888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.124888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.724888 (E_RNA) where: Base-Base interactions energy: -625.482 where: short stacking energy: -267.677 Base-Backbone interact. energy: -0.736 local terms energy: -274.507102 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -203.400 (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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1461.854706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.854706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.254706 (E_RNA) where: Base-Base interactions energy: -871.306 where: short stacking energy: -368.117 Base-Backbone interact. energy: -2.770 local terms energy: -368.178622 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -109.962 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1389.193618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.193618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.393618 (E_RNA) where: Base-Base interactions energy: -804.698 where: short stacking energy: -352.781 Base-Backbone interact. energy: -1.156 local terms energy: -365.540241 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -67.905 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -97.804 Dist. restrs. and SS energy: -217.800 (S_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: 256 Temperature: 1.000000 Total energy: -1395.673282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.673282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.073282 (E_RNA) where: Base-Base interactions energy: -812.572 where: short stacking energy: -355.947 Base-Backbone interact. energy: -0.468 local terms energy: -363.033331 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -103.194 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1349.903591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.903591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.303591 (E_RNA) where: Base-Base interactions energy: -793.088 where: short stacking energy: -328.223 Base-Backbone interact. energy: -1.504 local terms energy: -335.711200 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -94.233 Dist. restrs. and SS energy: -219.600 (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: 256 Temperature: 1.100000 Total energy: -1301.227213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.227213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.827213 (E_RNA) where: Base-Base interactions energy: -763.641 where: short stacking energy: -315.715 Base-Backbone interact. energy: -1.186 local terms energy: -314.999885 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -72.461 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -95.402 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1250.988166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.388166 (E_RNA) where: Base-Base interactions energy: -725.197 where: short stacking energy: -306.500 Base-Backbone interact. energy: -2.384 local terms energy: -303.807391 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -79.408 Dist. restrs. and SS energy: -219.600 (S_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: 256 Temperature: 1.200000 Total energy: -1235.696929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.696929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.096929 (E_RNA) where: Base-Base interactions energy: -719.583 where: short stacking energy: -307.342 Base-Backbone interact. energy: -1.176 local terms energy: -295.337559 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1199.029974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.029974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.629974 (E_RNA) where: Base-Base interactions energy: -672.388 where: short stacking energy: -271.007 Base-Backbone interact. energy: -1.088 local terms energy: -304.154092 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -66.909 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: -221.400 (S_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: 256 Temperature: 1.300000 Total energy: -1141.976608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.976608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.576608 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -263.664 Base-Backbone interact. energy: -1.007 local terms energy: -286.695881 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: -221.400 (S_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: 256 Temperature: 1.350000 Total energy: -1084.939434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.939434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.739434 (E_RNA) where: Base-Base interactions energy: -614.778 where: short stacking energy: -255.851 Base-Backbone interact. energy: 2.180 local terms energy: -267.142173 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: -205.200 (S_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: 257 Temperature: 0.900000 Total energy: -1457.928716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.928716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.728716 (E_RNA) where: Base-Base interactions energy: -856.259 where: short stacking energy: -364.845 Base-Backbone interact. energy: -0.317 local terms energy: -378.153214 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -76.804 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -106.158 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1392.275858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.275858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.075858 (E_RNA) where: Base-Base interactions energy: -826.429 where: short stacking energy: -360.227 Base-Backbone interact. energy: -1.206 local terms energy: -341.441249 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -102.123 Dist. restrs. and SS energy: -223.200 (S_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: 257 Temperature: 1.000000 Total energy: -1372.102409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.102409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.502409 (E_RNA) where: Base-Base interactions energy: -815.821 where: short stacking energy: -338.694 Base-Backbone interact. energy: 0.169 local terms energy: -336.850768 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -92.948 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1357.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.307469 (E_RNA) where: Base-Base interactions energy: -804.867 where: short stacking energy: -336.130 Base-Backbone interact. energy: -2.740 local terms energy: -328.700840 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -77.548 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -94.282 Dist. restrs. and SS energy: -221.400 (S_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: -1304.954510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.954510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.554510 (E_RNA) where: Base-Base interactions energy: -755.597 where: short stacking energy: -309.756 Base-Backbone interact. energy: -2.239 local terms energy: -325.717840 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -74.379 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1281.046571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.046571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.646571 (E_RNA) where: Base-Base interactions energy: -730.876 where: short stacking energy: -318.799 Base-Backbone interact. energy: -1.872 local terms energy: -326.898836 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -94.809 Dist. restrs. and SS energy: -221.400 (S_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: 257 Temperature: 1.200000 Total energy: -1244.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.455503 (E_RNA) where: Base-Base interactions energy: -727.135 where: short stacking energy: -301.256 Base-Backbone interact. energy: 1.518 local terms energy: -297.837958 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: -221.400 (S_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: 257 Temperature: 1.250000 Total energy: -1181.480493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.480493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.680493 (E_RNA) where: Base-Base interactions energy: -676.242 where: short stacking energy: -272.778 Base-Backbone interact. energy: 0.731 local terms energy: -288.169281 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: -217.800 (S_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: 257 Temperature: 1.300000 Total energy: -1170.952402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.952402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.152402 (E_RNA) where: Base-Base interactions energy: -677.995 where: short stacking energy: -282.741 Base-Backbone interact. energy: -0.012 local terms energy: -275.145558 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: -217.800 (S_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: 257 Temperature: 1.350000 Total energy: -1065.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.316918 (E_RNA) where: Base-Base interactions energy: -595.099 where: short stacking energy: -246.387 Base-Backbone interact. energy: 2.827 local terms energy: -270.044790 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -73.347 Dist. restrs. and SS energy: -203.400 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1453.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.912874 (E_RNA) where: Base-Base interactions energy: -848.613 where: short stacking energy: -367.403 Base-Backbone interact. energy: -2.835 local terms energy: -378.465603 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -80.728 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -113.298 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1398.186181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.186181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.786181 (E_RNA) where: Base-Base interactions energy: -813.106 where: short stacking energy: -359.434 Base-Backbone interact. energy: -1.381 local terms energy: -362.299172 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -101.679 Dist. restrs. and SS energy: -221.400 (S_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: -1382.336973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.336973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.136973 (E_RNA) where: Base-Base interactions energy: -816.390 where: short stacking energy: -343.270 Base-Backbone interact. energy: -0.230 local terms energy: -342.516746 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -80.541 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -98.155 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1341.905845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.905845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.505845 (E_RNA) where: Base-Base interactions energy: -785.797 where: short stacking energy: -337.409 Base-Backbone interact. energy: -2.926 local terms energy: -331.782539 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -100.093 Dist. restrs. and SS energy: -221.400 (S_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: -1295.403897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.403897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.003897 (E_RNA) where: Base-Base interactions energy: -748.788 where: short stacking energy: -315.313 Base-Backbone interact. energy: 1.149 local terms energy: -326.364805 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -88.208 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1285.235198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.235198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.035198 (E_RNA) where: Base-Base interactions energy: -746.250 where: short stacking energy: -317.139 Base-Backbone interact. energy: 0.134 local terms energy: -315.919426 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -92.829 Dist. restrs. and SS energy: -223.200 (S_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: -1217.686290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.686290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.686290 (E_RNA) where: Base-Base interactions energy: -703.795 where: short stacking energy: -294.833 Base-Backbone interact. energy: -0.773 local terms energy: -297.118037 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -84.773 Dist. restrs. and SS energy: -216.000 (S_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: 258 Temperature: 1.250000 Total energy: -1215.933383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.933383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.533383 (E_RNA) where: Base-Base interactions energy: -686.810 where: short stacking energy: -288.240 Base-Backbone interact. energy: 1.447 local terms energy: -309.170692 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: -221.400 (S_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: 258 Temperature: 1.300000 Total energy: -1151.335015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.335015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.535015 (E_RNA) where: Base-Base interactions energy: -662.333 where: short stacking energy: -285.373 Base-Backbone interact. energy: -2.575 local terms energy: -268.626990 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: -217.800 (S_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: 258 Temperature: 1.350000 Total energy: -1158.856418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.856418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.456418 (E_RNA) where: Base-Base interactions energy: -671.886 where: short stacking energy: -278.253 Base-Backbone interact. energy: -0.504 local terms energy: -274.065752 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -84.578 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1458.851601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.851601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.451601 (E_RNA) where: Base-Base interactions energy: -864.699 where: short stacking energy: -363.416 Base-Backbone interact. energy: -3.319 local terms energy: -369.433190 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -71.033 flat angles C4'-P-C4' energy: -78.006 flat angles P-C4'-P energy: -50.037 tors. eta vs tors. theta energy: -109.457 Dist. restrs. and SS energy: -221.400 (S_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: 259 Temperature: 0.950000 Total energy: -1394.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.471778 (E_RNA) where: Base-Base interactions energy: -816.879 where: short stacking energy: -361.012 Base-Backbone interact. energy: -2.831 local terms energy: -354.761508 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -101.627 Dist. restrs. and SS energy: -219.600 (S_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: 259 Temperature: 1.000000 Total energy: -1378.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.761120 (E_RNA) where: Base-Base interactions energy: -806.204 where: short stacking energy: -328.450 Base-Backbone interact. energy: -0.808 local terms energy: -348.748981 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -68.518 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -101.201 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1351.201859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.201859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.801859 (E_RNA) where: Base-Base interactions energy: -773.941 where: short stacking energy: -323.461 Base-Backbone interact. energy: 0.225 local terms energy: -356.086006 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -56.949 tors. eta vs tors. theta energy: -96.988 Dist. restrs. and SS energy: -221.400 (S_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: 259 Temperature: 1.100000 Total energy: -1303.752058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.752058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.552058 (E_RNA) where: Base-Base interactions energy: -751.882 where: short stacking energy: -329.898 Base-Backbone interact. energy: -1.295 local terms energy: -327.374995 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -97.807 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1278.046362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.046362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.046362 (E_RNA) where: Base-Base interactions energy: -734.153 where: short stacking energy: -313.913 Base-Backbone interact. energy: -2.697 local terms energy: -325.196419 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -87.655 Dist. restrs. and SS energy: -216.000 (S_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: -1245.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.147647 (E_RNA) where: Base-Base interactions energy: -740.418 where: short stacking energy: -300.768 Base-Backbone interact. energy: 0.310 local terms energy: -288.039936 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -217.800 (S_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: 259 Temperature: 1.250000 Total energy: -1169.078319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.078319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.478319 (E_RNA) where: Base-Base interactions energy: -670.887 where: short stacking energy: -281.704 Base-Backbone interact. energy: 0.760 local terms energy: -279.350709 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: -219.600 (S_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: 259 Temperature: 1.300000 Total energy: -1174.219663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.219663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.619663 (E_RNA) where: Base-Base interactions energy: -650.371 where: short stacking energy: -275.891 Base-Backbone interact. energy: -1.874 local terms energy: -302.374510 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -79.208 Dist. restrs. and SS energy: -219.600 (S_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: 259 Temperature: 1.350000 Total energy: -1134.277884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.277884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.077884 (E_RNA) where: Base-Base interactions energy: -651.181 where: short stacking energy: -270.446 Base-Backbone interact. energy: 3.723 local terms energy: -272.619968 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -80.746 Dist. restrs. and SS energy: -214.200 (S_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: 260 Temperature: 0.900000 Total energy: -1448.686090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.686090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.286090 (E_RNA) where: Base-Base interactions energy: -850.741 where: short stacking energy: -362.722 Base-Backbone interact. energy: -1.487 local terms energy: -375.057860 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: -221.400 (S_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: 260 Temperature: 0.950000 Total energy: -1408.037494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.037494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.637494 (E_RNA) where: Base-Base interactions energy: -828.336 where: short stacking energy: -356.346 Base-Backbone interact. energy: -0.308 local terms energy: -357.993017 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -72.136 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -105.378 Dist. restrs. and SS energy: -221.400 (S_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: 260 Temperature: 1.000000 Total energy: -1390.093815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.093815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.893815 (E_RNA) where: Base-Base interactions energy: -813.939 where: short stacking energy: -346.483 Base-Backbone interact. energy: -2.642 local terms energy: -350.313504 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -97.504 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1349.876560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.876560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.276560 (E_RNA) where: Base-Base interactions energy: -790.034 where: short stacking energy: -345.210 Base-Backbone interact. energy: -1.327 local terms energy: -338.915911 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -96.752 Dist. restrs. and SS energy: -219.600 (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: 260 Temperature: 1.100000 Total energy: -1327.971955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.971955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.771955 (E_RNA) where: Base-Base interactions energy: -774.343 where: short stacking energy: -342.291 Base-Backbone interact. energy: -1.174 local terms energy: -329.254793 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1280.006627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.406627 (E_RNA) where: Base-Base interactions energy: -759.643 where: short stacking energy: -317.910 Base-Backbone interact. energy: -1.265 local terms energy: -299.499205 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -49.050 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: -219.600 (S_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: 260 Temperature: 1.200000 Total energy: -1228.254559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.254559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.254559 (E_RNA) where: Base-Base interactions energy: -699.825 where: short stacking energy: -286.268 Base-Backbone interact. energy: -0.318 local terms energy: -312.111910 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -216.000 (S_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: 260 Temperature: 1.250000 Total energy: -1212.986619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.586619 (E_RNA) where: Base-Base interactions energy: -709.789 where: short stacking energy: -291.262 Base-Backbone interact. energy: -1.197 local terms energy: -289.601246 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -212.400 (S_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: 260 Temperature: 1.300000 Total energy: -1155.766606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.766606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.366606 (E_RNA) where: Base-Base interactions energy: -672.253 where: short stacking energy: -286.490 Base-Backbone interact. energy: -1.068 local terms energy: -270.045008 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: -212.400 (S_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: 260 Temperature: 1.350000 Total energy: -1160.338459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.338459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.138459 (E_RNA) where: Base-Base interactions energy: -644.284 where: short stacking energy: -262.651 Base-Backbone interact. energy: 1.919 local terms energy: -294.773011 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -71.319 Dist. restrs. and SS energy: -223.200 (S_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: 261 Temperature: 0.900000 Total energy: -1459.407190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.407190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.607190 (E_RNA) where: Base-Base interactions energy: -869.336 where: short stacking energy: -379.990 Base-Backbone interact. energy: -3.124 local terms energy: -369.147374 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -109.882 Dist. restrs. and SS energy: -217.800 (S_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: 261 Temperature: 0.950000 Total energy: -1383.549756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.549756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.149756 (E_RNA) where: Base-Base interactions energy: -822.031 where: short stacking energy: -356.884 Base-Backbone interact. energy: -2.220 local terms energy: -337.898482 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -105.968 Dist. restrs. and SS energy: -221.400 (S_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: 261 Temperature: 1.000000 Total energy: -1378.431033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.431033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.231033 (E_RNA) where: Base-Base interactions energy: -822.518 where: short stacking energy: -350.729 Base-Backbone interact. energy: -2.554 local terms energy: -330.159151 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -99.199 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1350.848955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.848955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.648955 (E_RNA) where: Base-Base interactions energy: -780.519 where: short stacking energy: -340.681 Base-Backbone interact. energy: 0.318 local terms energy: -356.448616 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -62.808 tors. eta vs tors. theta energy: -94.261 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1273.820648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.820648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.820648 (E_RNA) where: Base-Base interactions energy: -731.072 where: short stacking energy: -307.384 Base-Backbone interact. energy: -0.909 local terms energy: -325.839374 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -86.659 Dist. restrs. and SS energy: -216.000 (S_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: 261 Temperature: 1.150000 Total energy: -1264.426908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.426908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.826908 (E_RNA) where: Base-Base interactions energy: -729.643 where: short stacking energy: -300.263 Base-Backbone interact. energy: -2.335 local terms energy: -312.849118 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -92.221 Dist. restrs. and SS energy: -219.600 (S_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: 261 Temperature: 1.200000 Total energy: -1218.238107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.238107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.038107 (E_RNA) where: Base-Base interactions energy: -683.784 where: short stacking energy: -288.143 Base-Backbone interact. energy: 0.270 local terms energy: -320.524513 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -67.887 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: -214.200 (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: 261 Temperature: 1.250000 Total energy: -1216.183968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.183968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.983968 (E_RNA) where: Base-Base interactions energy: -685.853 where: short stacking energy: -289.478 Base-Backbone interact. energy: -0.380 local terms energy: -315.751366 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -67.388 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1163.118199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.118199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.518199 (E_RNA) where: Base-Base interactions energy: -659.983 where: short stacking energy: -269.705 Base-Backbone interact. energy: 0.235 local terms energy: -283.770574 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: -219.600 (S_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: 261 Temperature: 1.350000 Total energy: -1161.588680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.588680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.988680 (E_RNA) where: Base-Base interactions energy: -680.312 where: short stacking energy: -272.710 Base-Backbone interact. energy: -1.110 local terms energy: -260.566168 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -83.560 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1442.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.464274 (E_RNA) where: Base-Base interactions energy: -850.297 where: short stacking energy: -370.435 Base-Backbone interact. energy: -2.972 local terms energy: -369.194706 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1399.783106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.783106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.183106 (E_RNA) where: Base-Base interactions energy: -811.074 where: short stacking energy: -366.672 Base-Backbone interact. energy: -0.355 local terms energy: -368.754119 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -108.184 Dist. restrs. and SS energy: -219.600 (S_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: 262 Temperature: 1.000000 Total energy: -1370.546436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.546436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.346436 (E_RNA) where: Base-Base interactions energy: -803.775 where: short stacking energy: -351.413 Base-Backbone interact. energy: -1.361 local terms energy: -342.210610 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -101.644 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1345.795735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.795735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.995735 (E_RNA) where: Base-Base interactions energy: -787.721 where: short stacking energy: -313.664 Base-Backbone interact. energy: -2.953 local terms energy: -337.321808 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -91.845 Dist. restrs. and SS energy: -217.800 (S_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: 262 Temperature: 1.100000 Total energy: -1301.315379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.315379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.515379 (E_RNA) where: Base-Base interactions energy: -743.877 where: short stacking energy: -312.751 Base-Backbone interact. energy: -1.527 local terms energy: -338.111299 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -99.118 Dist. restrs. and SS energy: -217.800 (S_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: 262 Temperature: 1.150000 Total energy: -1256.443356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.443356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.043356 (E_RNA) where: Base-Base interactions energy: -725.540 where: short stacking energy: -318.871 Base-Backbone interact. energy: -0.130 local terms energy: -309.373652 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -94.380 Dist. restrs. and SS energy: -221.400 (S_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: 262 Temperature: 1.200000 Total energy: -1212.444573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.444573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.244573 (E_RNA) where: Base-Base interactions energy: -683.805 where: short stacking energy: -285.709 Base-Backbone interact. energy: -0.576 local terms energy: -304.863504 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1188.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.222699 (E_RNA) where: Base-Base interactions energy: -675.164 where: short stacking energy: -271.852 Base-Backbone interact. energy: -0.707 local terms energy: -296.351128 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1152.350744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.350744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.750744 (E_RNA) where: Base-Base interactions energy: -651.691 where: short stacking energy: -266.409 Base-Backbone interact. energy: 0.706 local terms energy: -281.765436 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: -219.600 (S_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: 262 Temperature: 1.350000 Total energy: -1171.709273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.709273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.109273 (E_RNA) where: Base-Base interactions energy: -680.480 where: short stacking energy: -279.531 Base-Backbone interact. energy: 1.231 local terms energy: -272.860742 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1451.915443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.715443 (E_RNA) where: Base-Base interactions energy: -855.040 where: short stacking energy: -361.516 Base-Backbone interact. energy: -3.587 local terms energy: -370.088479 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -81.484 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -105.409 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1400.729920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.729920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.329920 (E_RNA) where: Base-Base interactions energy: -818.531 where: short stacking energy: -348.561 Base-Backbone interact. energy: -2.214 local terms energy: -358.584737 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -100.322 Dist. restrs. and SS energy: -221.400 (S_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: 263 Temperature: 1.000000 Total energy: -1393.149511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.149511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.549511 (E_RNA) where: Base-Base interactions energy: -807.897 where: short stacking energy: -357.921 Base-Backbone interact. energy: -2.270 local terms energy: -363.382774 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -105.420 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1358.363709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.363709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.963709 (E_RNA) where: Base-Base interactions energy: -800.469 where: short stacking energy: -345.994 Base-Backbone interact. energy: -1.715 local terms energy: -334.779648 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -95.267 Dist. restrs. and SS energy: -221.400 (S_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: 263 Temperature: 1.100000 Total energy: -1324.993851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.993851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.993851 (E_RNA) where: Base-Base interactions energy: -764.226 where: short stacking energy: -324.969 Base-Backbone interact. energy: -2.135 local terms energy: -342.633269 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -95.350 Dist. restrs. and SS energy: -216.000 (S_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: 263 Temperature: 1.150000 Total energy: -1287.261265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.261265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.461265 (E_RNA) where: Base-Base interactions energy: -754.813 where: short stacking energy: -303.661 Base-Backbone interact. energy: -1.218 local terms energy: -313.430536 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -217.800 (S_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: 263 Temperature: 1.200000 Total energy: -1182.156667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.156667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.756667 (E_RNA) where: Base-Base interactions energy: -659.621 where: short stacking energy: -280.979 Base-Backbone interact. energy: -1.453 local terms energy: -299.683097 where: bonds (distance) C4'-P energy: -64.002 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: -221.400 (S_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: 263 Temperature: 1.250000 Total energy: -1206.999548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.199548 (E_RNA) where: Base-Base interactions energy: -694.549 where: short stacking energy: -284.182 Base-Backbone interact. energy: 0.166 local terms energy: -294.816121 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -80.783 Dist. restrs. and SS energy: -217.800 (S_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: 263 Temperature: 1.300000 Total energy: -1164.914617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.914617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.314617 (E_RNA) where: Base-Base interactions energy: -653.801 where: short stacking energy: -274.348 Base-Backbone interact. energy: -1.317 local terms energy: -290.196503 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: -219.600 (S_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: 263 Temperature: 1.350000 Total energy: -1142.066357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.066357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.066357 (E_RNA) where: Base-Base interactions energy: -649.279 where: short stacking energy: -264.139 Base-Backbone interact. energy: -1.052 local terms energy: -275.734827 where: bonds (distance) C4'-P energy: -66.103 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1457.873384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.873384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.273384 (E_RNA) where: Base-Base interactions energy: -870.889 where: short stacking energy: -378.810 Base-Backbone interact. energy: -4.555 local terms energy: -362.828656 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -61.282 tors. eta vs tors. theta energy: -109.019 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1405.131491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.131491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.331491 (E_RNA) where: Base-Base interactions energy: -829.889 where: short stacking energy: -356.045 Base-Backbone interact. energy: -0.582 local terms energy: -356.861191 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -105.047 Dist. restrs. and SS energy: -217.800 (S_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: 264 Temperature: 1.000000 Total energy: -1370.004411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.004411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.404411 (E_RNA) where: Base-Base interactions energy: -795.913 where: short stacking energy: -328.020 Base-Backbone interact. energy: -2.367 local terms energy: -352.124146 where: bonds (distance) C4'-P energy: -64.169 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -72.948 flat angles P-C4'-P energy: -57.391 tors. eta vs tors. theta energy: -96.522 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1358.214740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.214740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.014740 (E_RNA) where: Base-Base interactions energy: -797.890 where: short stacking energy: -352.611 Base-Backbone interact. energy: -0.622 local terms energy: -336.503212 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -103.211 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1299.717489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.717489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.317489 (E_RNA) where: Base-Base interactions energy: -755.834 where: short stacking energy: -334.214 Base-Backbone interact. energy: -0.985 local terms energy: -321.497923 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -68.995 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -87.661 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1290.571934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.571934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.971934 (E_RNA) where: Base-Base interactions energy: -737.731 where: short stacking energy: -320.016 Base-Backbone interact. energy: 0.597 local terms energy: -333.838580 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -97.484 Dist. restrs. and SS energy: -219.600 (S_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: 264 Temperature: 1.200000 Total energy: -1236.942346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.942346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.742346 (E_RNA) where: Base-Base interactions energy: -718.119 where: short stacking energy: -303.015 Base-Backbone interact. energy: 0.505 local terms energy: -296.127365 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: -223.200 (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: 264 Temperature: 1.250000 Total energy: -1177.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.283088 (E_RNA) where: Base-Base interactions energy: -685.951 where: short stacking energy: -288.302 Base-Backbone interact. energy: -0.152 local terms energy: -270.179988 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: -221.400 (S_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: 264 Temperature: 1.300000 Total energy: -1171.207247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.207247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.607247 (E_RNA) where: Base-Base interactions energy: -676.687 where: short stacking energy: -270.680 Base-Backbone interact. energy: -1.044 local terms energy: -273.875776 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: -219.600 (S_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: 264 Temperature: 1.350000 Total energy: -1093.193437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.193437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.193437 (E_RNA) where: Base-Base interactions energy: -617.498 where: short stacking energy: -260.200 Base-Backbone interact. energy: 0.232 local terms energy: -268.926713 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1462.423185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.423185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.223185 (E_RNA) where: Base-Base interactions energy: -872.391 where: short stacking energy: -367.056 Base-Backbone interact. energy: -3.243 local terms energy: -363.588567 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -110.775 Dist. restrs. and SS energy: -223.200 (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: 265 Temperature: 0.950000 Total energy: -1405.686385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.686385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.886385 (E_RNA) where: Base-Base interactions energy: -824.444 where: short stacking energy: -346.525 Base-Backbone interact. energy: -2.624 local terms energy: -360.818354 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -86.292 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: -217.800 (S_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: 265 Temperature: 1.000000 Total energy: -1352.484974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.484974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.884974 (E_RNA) where: Base-Base interactions energy: -776.069 where: short stacking energy: -342.326 Base-Backbone interact. energy: 2.111 local terms energy: -358.926643 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -50.959 tors. eta vs tors. theta energy: -106.202 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1316.682538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.682538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.482538 (E_RNA) where: Base-Base interactions energy: -754.704 where: short stacking energy: -311.659 Base-Backbone interact. energy: -0.843 local terms energy: -337.935201 where: bonds (distance) C4'-P energy: -69.115 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -89.855 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1287.621543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.621543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.421543 (E_RNA) where: Base-Base interactions energy: -741.513 where: short stacking energy: -314.369 Base-Backbone interact. energy: 0.302 local terms energy: -323.210413 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1257.067858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.067858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.667858 (E_RNA) where: Base-Base interactions energy: -730.861 where: short stacking energy: -311.748 Base-Backbone interact. energy: 0.384 local terms energy: -314.190900 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -88.631 Dist. restrs. and SS energy: -212.400 (S_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: 265 Temperature: 1.200000 Total energy: -1235.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.803228 (E_RNA) where: Base-Base interactions energy: -722.482 where: short stacking energy: -305.924 Base-Backbone interact. energy: -0.726 local terms energy: -296.595267 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: -216.000 (S_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: -1206.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.343945 (E_RNA) where: Base-Base interactions energy: -682.971 where: short stacking energy: -286.543 Base-Backbone interact. energy: -1.769 local terms energy: -307.603989 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -78.304 Dist. restrs. and SS energy: -214.200 (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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1164.718914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.718914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.718914 (E_RNA) where: Base-Base interactions energy: -683.711 where: short stacking energy: -286.521 Base-Backbone interact. energy: -1.768 local terms energy: -263.239961 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: -216.000 (S_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: 265 Temperature: 1.350000 Total energy: -1098.399643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.399643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.799643 (E_RNA) where: Base-Base interactions energy: -626.907 where: short stacking energy: -273.735 Base-Backbone interact. energy: 1.502 local terms energy: -271.395578 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -201.600 (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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1463.994197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.994197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.594197 (E_RNA) where: Base-Base interactions energy: -865.638 where: short stacking energy: -357.349 Base-Backbone interact. energy: -2.727 local terms energy: -374.229797 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -78.803 flat angles P-C4'-P energy: -55.943 tors. eta vs tors. theta energy: -108.789 Dist. restrs. and SS energy: -221.400 (S_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: 266 Temperature: 0.950000 Total energy: -1387.852914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.852914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.252914 (E_RNA) where: Base-Base interactions energy: -808.078 where: short stacking energy: -333.138 Base-Backbone interact. energy: -1.428 local terms energy: -358.747498 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -73.400 flat angles C4'-P-C4' energy: -79.113 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -98.691 Dist. restrs. and SS energy: -219.600 (S_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: 266 Temperature: 1.000000 Total energy: -1381.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.326113 (E_RNA) where: Base-Base interactions energy: -805.033 where: short stacking energy: -351.691 Base-Backbone interact. energy: -1.161 local terms energy: -354.132824 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -100.687 Dist. restrs. and SS energy: -221.400 (S_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: 266 Temperature: 1.050000 Total energy: -1344.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.200614 (E_RNA) where: Base-Base interactions energy: -766.201 where: short stacking energy: -324.818 Base-Backbone interact. energy: 0.251 local terms energy: -357.250392 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -70.428 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -94.916 Dist. restrs. and SS energy: -221.400 (S_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: 266 Temperature: 1.100000 Total energy: -1285.825656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.825656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.225656 (E_RNA) where: Base-Base interactions energy: -739.878 where: short stacking energy: -316.693 Base-Backbone interact. energy: -2.366 local terms energy: -323.981123 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: -219.600 (S_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: 266 Temperature: 1.150000 Total energy: -1228.522479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.522479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.322479 (E_RNA) where: Base-Base interactions energy: -708.623 where: short stacking energy: -293.617 Base-Backbone interact. energy: -2.605 local terms energy: -303.094612 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: -214.200 (S_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: 266 Temperature: 1.200000 Total energy: -1257.070774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.070774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.270774 (E_RNA) where: Base-Base interactions energy: -734.037 where: short stacking energy: -306.945 Base-Backbone interact. energy: 1.914 local terms energy: -307.147626 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -81.843 Dist. restrs. and SS energy: -217.800 (S_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: -1194.693640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.693640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.693640 (E_RNA) where: Base-Base interactions energy: -691.616 where: short stacking energy: -301.456 Base-Backbone interact. energy: -1.714 local terms energy: -285.363045 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1191.053152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.053152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.253152 (E_RNA) where: Base-Base interactions energy: -713.412 where: short stacking energy: -286.950 Base-Backbone interact. energy: -0.825 local terms energy: -259.016307 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: -217.800 (S_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: 266 Temperature: 1.350000 Total energy: -1116.348004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.348004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.148004 (E_RNA) where: Base-Base interactions energy: -624.457 where: short stacking energy: -254.164 Base-Backbone interact. energy: -0.586 local terms energy: -277.105171 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: -214.200 (S_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: 267 Temperature: 0.900000 Total energy: -1464.169212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.169212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.569212 (E_RNA) where: Base-Base interactions energy: -864.849 where: short stacking energy: -371.198 Base-Backbone interact. energy: -3.991 local terms energy: -375.728933 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -55.975 tors. eta vs tors. theta energy: -111.725 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1403.833392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.833392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.233392 (E_RNA) where: Base-Base interactions energy: -832.955 where: short stacking energy: -346.253 Base-Backbone interact. energy: -1.950 local terms energy: -349.328347 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -79.060 flat angles P-C4'-P energy: -55.033 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: -219.600 (S_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: 267 Temperature: 1.000000 Total energy: -1391.399080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.399080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.999080 (E_RNA) where: Base-Base interactions energy: -811.426 where: short stacking energy: -343.162 Base-Backbone interact. energy: -2.339 local terms energy: -356.234147 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -102.900 Dist. restrs. and SS energy: -221.400 (S_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: 267 Temperature: 1.050000 Total energy: -1306.271437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.071437 (E_RNA) where: Base-Base interactions energy: -739.201 where: short stacking energy: -310.225 Base-Backbone interact. energy: -0.318 local terms energy: -343.552165 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -90.186 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1332.259035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.259035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.859035 (E_RNA) where: Base-Base interactions energy: -770.743 where: short stacking energy: -330.486 Base-Backbone interact. energy: -1.571 local terms energy: -338.545107 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -97.783 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1285.093158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.093158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.693158 (E_RNA) where: Base-Base interactions energy: -745.143 where: short stacking energy: -315.240 Base-Backbone interact. energy: 2.126 local terms energy: -329.675546 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -92.325 Dist. restrs. and SS energy: -212.400 (S_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: 267 Temperature: 1.200000 Total energy: -1213.160626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.160626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.360626 (E_RNA) where: Base-Base interactions energy: -676.091 where: short stacking energy: -277.419 Base-Backbone interact. energy: -0.783 local terms energy: -318.486723 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: -217.800 (S_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: 267 Temperature: 1.250000 Total energy: -1167.873291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.873291 (E_RNA) where: Base-Base interactions energy: -686.391 where: short stacking energy: -283.369 Base-Backbone interact. energy: 0.182 local terms energy: -265.664478 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1180.504948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.504948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.904948 (E_RNA) where: Base-Base interactions energy: -672.422 where: short stacking energy: -273.120 Base-Backbone interact. energy: -0.579 local terms energy: -287.904649 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -83.760 Dist. restrs. and SS energy: -219.600 (S_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: 267 Temperature: 1.350000 Total energy: -1118.427294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.427294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.227294 (E_RNA) where: Base-Base interactions energy: -632.638 where: short stacking energy: -252.592 Base-Backbone interact. energy: -0.484 local terms energy: -262.104677 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: -223.200 (S_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: 268 Temperature: 0.900000 Total energy: -1458.101083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.701083 (E_RNA) where: Base-Base interactions energy: -876.414 where: short stacking energy: -349.272 Base-Backbone interact. energy: -3.211 local terms energy: -357.076116 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -112.721 Dist. restrs. and SS energy: -221.400 (S_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: -1397.111645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.111645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.711645 (E_RNA) where: Base-Base interactions energy: -815.677 where: short stacking energy: -343.552 Base-Backbone interact. energy: -2.851 local terms energy: -357.184091 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -102.047 Dist. restrs. and SS energy: -221.400 (S_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: 268 Temperature: 1.000000 Total energy: -1411.859463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.859463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.459463 (E_RNA) where: Base-Base interactions energy: -828.023 where: short stacking energy: -347.568 Base-Backbone interact. energy: -1.306 local terms energy: -361.130411 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -105.699 Dist. restrs. and SS energy: -221.400 (S_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: 268 Temperature: 1.050000 Total energy: -1326.410242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.410242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.010242 (E_RNA) where: Base-Base interactions energy: -766.162 where: short stacking energy: -334.322 Base-Backbone interact. energy: -1.022 local terms energy: -337.826366 where: bonds (distance) C4'-P energy: -62.170 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -97.383 Dist. restrs. and SS energy: -221.400 (S_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: 268 Temperature: 1.100000 Total energy: -1301.830359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.830359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.430359 (E_RNA) where: Base-Base interactions energy: -747.071 where: short stacking energy: -329.538 Base-Backbone interact. energy: -1.580 local terms energy: -331.778663 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -95.232 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1295.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.326850 (E_RNA) where: Base-Base interactions energy: -757.108 where: short stacking energy: -331.032 Base-Backbone interact. energy: 2.948 local terms energy: -323.167286 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -104.906 Dist. restrs. and SS energy: -217.800 (S_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: 268 Temperature: 1.200000 Total energy: -1227.130472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.130472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.530472 (E_RNA) where: Base-Base interactions energy: -715.456 where: short stacking energy: -288.044 Base-Backbone interact. energy: -1.279 local terms energy: -290.794891 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1166.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.149620 (E_RNA) where: Base-Base interactions energy: -654.306 where: short stacking energy: -284.995 Base-Backbone interact. energy: -1.593 local terms energy: -294.250630 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1205.176864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.176864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.176864 (E_RNA) where: Base-Base interactions energy: -696.617 where: short stacking energy: -288.300 Base-Backbone interact. energy: -2.740 local terms energy: -289.820105 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: -216.000 (S_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: 268 Temperature: 1.350000 Total energy: -1135.196083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.196083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.396083 (E_RNA) where: Base-Base interactions energy: -640.963 where: short stacking energy: -265.052 Base-Backbone interact. energy: -0.953 local terms energy: -275.480610 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1464.001826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.001826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.401826 (E_RNA) where: Base-Base interactions energy: -855.842 where: short stacking energy: -361.411 Base-Backbone interact. energy: -0.497 local terms energy: -388.062979 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -111.397 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1403.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.832316 (E_RNA) where: Base-Base interactions energy: -838.419 where: short stacking energy: -356.503 Base-Backbone interact. energy: -0.962 local terms energy: -342.450954 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -74.661 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -97.105 Dist. restrs. and SS energy: -221.400 (S_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: 269 Temperature: 1.000000 Total energy: -1374.488333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.488333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.888333 (E_RNA) where: Base-Base interactions energy: -785.581 where: short stacking energy: -349.159 Base-Backbone interact. energy: -1.732 local terms energy: -367.575971 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -74.801 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -108.551 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1320.761467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.761467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.561467 (E_RNA) where: Base-Base interactions energy: -755.941 where: short stacking energy: -313.804 Base-Backbone interact. energy: 0.035 local terms energy: -341.655832 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -101.234 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1303.404915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.404915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.604915 (E_RNA) where: Base-Base interactions energy: -728.992 where: short stacking energy: -314.246 Base-Backbone interact. energy: -1.655 local terms energy: -354.958161 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -78.566 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -99.769 Dist. restrs. and SS energy: -217.800 (S_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: 269 Temperature: 1.150000 Total energy: -1253.283913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.283913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.883913 (E_RNA) where: Base-Base interactions energy: -723.499 where: short stacking energy: -314.774 Base-Backbone interact. energy: -0.623 local terms energy: -316.761975 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -70.608 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: -212.400 (S_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: -1208.846398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.846398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.246398 (E_RNA) where: Base-Base interactions energy: -689.005 where: short stacking energy: -286.193 Base-Backbone interact. energy: -2.188 local terms energy: -307.053969 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -85.184 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1200.731527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.731527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.931527 (E_RNA) where: Base-Base interactions energy: -691.633 where: short stacking energy: -290.936 Base-Backbone interact. energy: -0.900 local terms energy: -290.398716 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: -217.800 (S_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: 269 Temperature: 1.300000 Total energy: -1165.493614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.493614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.893614 (E_RNA) where: Base-Base interactions energy: -663.243 where: short stacking energy: -268.798 Base-Backbone interact. energy: -0.142 local terms energy: -282.508498 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: -219.600 (S_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: 269 Temperature: 1.350000 Total energy: -1129.008003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.008003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.208003 (E_RNA) where: Base-Base interactions energy: -645.194 where: short stacking energy: -256.849 Base-Backbone interact. energy: -2.208 local terms energy: -263.805397 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1470.216344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.216344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.016344 (E_RNA) where: Base-Base interactions energy: -880.854 where: short stacking energy: -377.958 Base-Backbone interact. energy: 0.809 local terms energy: -366.970570 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -108.597 Dist. restrs. and SS energy: -223.200 (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: 270 Temperature: 0.950000 Total energy: -1399.144034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.144034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.744034 (E_RNA) where: Base-Base interactions energy: -817.451 where: short stacking energy: -355.973 Base-Backbone interact. energy: -1.427 local terms energy: -358.865756 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -103.416 Dist. restrs. and SS energy: -221.400 (S_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: 270 Temperature: 1.000000 Total energy: -1363.209868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.209868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.809868 (E_RNA) where: Base-Base interactions energy: -788.833 where: short stacking energy: -329.265 Base-Backbone interact. energy: 0.264 local terms energy: -353.240646 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -96.558 Dist. restrs. and SS energy: -221.400 (S_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: 270 Temperature: 1.050000 Total energy: -1352.781158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.781158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.181158 (E_RNA) where: Base-Base interactions energy: -799.885 where: short stacking energy: -338.253 Base-Backbone interact. energy: -0.790 local terms energy: -332.505957 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -100.347 Dist. restrs. and SS energy: -219.600 (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: 270 Temperature: 1.100000 Total energy: -1312.171096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.171096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.571096 (E_RNA) where: Base-Base interactions energy: -748.646 where: short stacking energy: -318.448 Base-Backbone interact. energy: -1.955 local terms energy: -341.969930 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -76.119 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -95.563 Dist. restrs. and SS energy: -219.600 (S_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: 270 Temperature: 1.150000 Total energy: -1243.552593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.552593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.952593 (E_RNA) where: Base-Base interactions energy: -712.605 where: short stacking energy: -290.750 Base-Backbone interact. energy: -0.676 local terms energy: -310.671725 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: -219.600 (S_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: -1215.693402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.693402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.293402 (E_RNA) where: Base-Base interactions energy: -706.130 where: short stacking energy: -288.337 Base-Backbone interact. energy: -0.350 local terms energy: -287.813576 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: -221.400 (S_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: 270 Temperature: 1.250000 Total energy: -1193.169687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.169687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.169687 (E_RNA) where: Base-Base interactions energy: -683.131 where: short stacking energy: -285.415 Base-Backbone interact. energy: -0.605 local terms energy: -293.433696 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1183.421864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.421864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.221864 (E_RNA) where: Base-Base interactions energy: -664.679 where: short stacking energy: -285.472 Base-Backbone interact. energy: -1.970 local terms energy: -293.571982 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1160.951791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.951791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.551791 (E_RNA) where: Base-Base interactions energy: -655.716 where: short stacking energy: -261.264 Base-Backbone interact. energy: 4.832 local terms energy: -288.667430 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1476.473633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.473633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.273633 (E_RNA) where: Base-Base interactions energy: -873.778 where: short stacking energy: -373.640 Base-Backbone interact. energy: -1.583 local terms energy: -377.913029 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -75.478 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1399.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.271084 (E_RNA) where: Base-Base interactions energy: -829.834 where: short stacking energy: -359.060 Base-Backbone interact. energy: -3.043 local terms energy: -345.394716 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -97.459 Dist. restrs. and SS energy: -221.400 (S_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: -1382.454582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.454582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.254582 (E_RNA) where: Base-Base interactions energy: -805.290 where: short stacking energy: -339.939 Base-Backbone interact. energy: 0.005 local terms energy: -353.969291 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -72.721 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -104.863 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1376.091732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.091732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.891732 (E_RNA) where: Base-Base interactions energy: -806.392 where: short stacking energy: -371.195 Base-Backbone interact. energy: -1.489 local terms energy: -345.010856 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1302.439658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.439658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.839658 (E_RNA) where: Base-Base interactions energy: -751.539 where: short stacking energy: -323.920 Base-Backbone interact. energy: -2.662 local terms energy: -328.638854 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: -219.600 (S_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: -1221.536671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.536671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.136671 (E_RNA) where: Base-Base interactions energy: -700.344 where: short stacking energy: -300.593 Base-Backbone interact. energy: -2.734 local terms energy: -297.058671 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: -221.400 (S_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: 271 Temperature: 1.200000 Total energy: -1233.896659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.896659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.496659 (E_RNA) where: Base-Base interactions energy: -692.278 where: short stacking energy: -295.751 Base-Backbone interact. energy: 0.025 local terms energy: -320.243830 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: -221.400 (S_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: 271 Temperature: 1.250000 Total energy: -1233.274351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.274351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.274351 (E_RNA) where: Base-Base interactions energy: -701.814 where: short stacking energy: -301.145 Base-Backbone interact. energy: 1.417 local terms energy: -316.877617 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1190.283002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.283002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.283002 (E_RNA) where: Base-Base interactions energy: -697.955 where: short stacking energy: -297.924 Base-Backbone interact. energy: 0.501 local terms energy: -276.829294 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -92.902 Dist. restrs. and SS energy: -216.000 (S_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: 271 Temperature: 1.350000 Total energy: -1143.939963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.939963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.939963 (E_RNA) where: Base-Base interactions energy: -656.361 where: short stacking energy: -255.608 Base-Backbone interact. energy: 0.883 local terms energy: -272.461238 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1470.074997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.074997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.874997 (E_RNA) where: Base-Base interactions energy: -867.986 where: short stacking energy: -371.025 Base-Backbone interact. energy: 0.828 local terms energy: -379.717136 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -109.902 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1395.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.312037 (E_RNA) where: Base-Base interactions energy: -818.962 where: short stacking energy: -335.888 Base-Backbone interact. energy: -1.999 local terms energy: -355.350116 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -101.274 Dist. restrs. and SS energy: -219.600 (S_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: -1386.135196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.135196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.535196 (E_RNA) where: Base-Base interactions energy: -812.111 where: short stacking energy: -353.173 Base-Backbone interact. energy: -1.978 local terms energy: -352.445927 where: bonds (distance) C4'-P energy: -65.539 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -103.871 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1365.796357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.796357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.196357 (E_RNA) where: Base-Base interactions energy: -810.623 where: short stacking energy: -342.481 Base-Backbone interact. energy: -3.120 local terms energy: -332.453617 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -96.952 Dist. restrs. and SS energy: -219.600 (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: 272 Temperature: 1.100000 Total energy: -1317.429579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.629579 (E_RNA) where: Base-Base interactions energy: -785.515 where: short stacking energy: -336.033 Base-Backbone interact. energy: -0.319 local terms energy: -313.794919 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -91.069 Dist. restrs. and SS energy: -217.800 (S_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: -1253.230170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.230170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.630170 (E_RNA) where: Base-Base interactions energy: -735.023 where: short stacking energy: -307.729 Base-Backbone interact. energy: -2.482 local terms energy: -296.125056 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -80.748 Dist. restrs. and SS energy: -219.600 (S_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: 272 Temperature: 1.200000 Total energy: -1272.032661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.032661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.632661 (E_RNA) where: Base-Base interactions energy: -744.897 where: short stacking energy: -317.720 Base-Backbone interact. energy: -1.633 local terms energy: -304.102754 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -95.927 Dist. restrs. and SS energy: -221.400 (S_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: 272 Temperature: 1.250000 Total energy: -1224.535010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.535010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.535010 (E_RNA) where: Base-Base interactions energy: -697.501 where: short stacking energy: -287.279 Base-Backbone interact. energy: 2.151 local terms energy: -313.185836 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1169.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.210310 (E_RNA) where: Base-Base interactions energy: -682.386 where: short stacking energy: -285.361 Base-Backbone interact. energy: 0.591 local terms energy: -269.415097 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: -217.800 (S_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: 272 Temperature: 1.350000 Total energy: -1171.807526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.807526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.807526 (E_RNA) where: Base-Base interactions energy: -669.924 where: short stacking energy: -267.029 Base-Backbone interact. energy: 0.038 local terms energy: -285.921213 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1459.211913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.211913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.611913 (E_RNA) where: Base-Base interactions energy: -852.993 where: short stacking energy: -366.861 Base-Backbone interact. energy: -3.205 local terms energy: -383.413907 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -84.768 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -108.431 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1405.369617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.369617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.969617 (E_RNA) where: Base-Base interactions energy: -828.175 where: short stacking energy: -354.212 Base-Backbone interact. energy: -2.570 local terms energy: -353.224615 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -74.096 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -110.944 Dist. restrs. and SS energy: -221.400 (S_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: -1374.488063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.488063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.688063 (E_RNA) where: Base-Base interactions energy: -797.401 where: short stacking energy: -337.836 Base-Backbone interact. energy: -0.831 local terms energy: -358.455875 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1361.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.012415 (E_RNA) where: Base-Base interactions energy: -776.560 where: short stacking energy: -331.007 Base-Backbone interact. energy: 1.357 local terms energy: -364.810005 where: bonds (distance) C4'-P energy: -66.886 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -57.320 tors. eta vs tors. theta energy: -90.634 Dist. restrs. and SS energy: -221.400 (S_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: 273 Temperature: 1.100000 Total energy: -1289.791785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.791785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.791785 (E_RNA) where: Base-Base interactions energy: -743.932 where: short stacking energy: -312.788 Base-Backbone interact. energy: -1.652 local terms energy: -328.207607 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -93.636 Dist. restrs. and SS energy: -216.000 (S_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: -1297.793824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.793824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.793824 (E_RNA) where: Base-Base interactions energy: -755.753 where: short stacking energy: -328.025 Base-Backbone interact. energy: -0.045 local terms energy: -325.996120 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: -216.000 (S_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: 273 Temperature: 1.200000 Total energy: -1205.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.301827 (E_RNA) where: Base-Base interactions energy: -688.720 where: short stacking energy: -283.324 Base-Backbone interact. energy: -0.831 local terms energy: -292.750122 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -80.740 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1193.223633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.223633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.223633 (E_RNA) where: Base-Base interactions energy: -674.248 where: short stacking energy: -285.892 Base-Backbone interact. energy: -2.289 local terms energy: -300.686596 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -74.534 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1189.870247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.870247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.670247 (E_RNA) where: Base-Base interactions energy: -678.756 where: short stacking energy: -290.641 Base-Backbone interact. energy: -1.790 local terms energy: -295.123963 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1111.282004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.282004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.682004 (E_RNA) where: Base-Base interactions energy: -640.222 where: short stacking energy: -257.139 Base-Backbone interact. energy: 0.510 local terms energy: -251.969594 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1462.774547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.774547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.174547 (E_RNA) where: Base-Base interactions energy: -874.411 where: short stacking energy: -358.617 Base-Backbone interact. energy: -3.252 local terms energy: -365.511393 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -75.847 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -107.550 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1428.928489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.928489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.128489 (E_RNA) where: Base-Base interactions energy: -844.824 where: short stacking energy: -368.170 Base-Backbone interact. energy: -1.687 local terms energy: -364.617976 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -104.626 Dist. restrs. and SS energy: -217.800 (S_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: 274 Temperature: 1.000000 Total energy: -1373.625895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.625895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.225895 (E_RNA) where: Base-Base interactions energy: -790.168 where: short stacking energy: -347.251 Base-Backbone interact. energy: -1.733 local terms energy: -360.324256 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -75.184 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -103.128 Dist. restrs. and SS energy: -221.400 (S_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: 274 Temperature: 1.050000 Total energy: -1372.096202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.096202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.496202 (E_RNA) where: Base-Base interactions energy: -797.387 where: short stacking energy: -338.873 Base-Backbone interact. energy: -4.898 local terms energy: -350.211055 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -95.791 Dist. restrs. and SS energy: -219.600 (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: 274 Temperature: 1.100000 Total energy: -1295.912705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.912705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.112705 (E_RNA) where: Base-Base interactions energy: -759.202 where: short stacking energy: -326.462 Base-Backbone interact. energy: -1.063 local terms energy: -317.848221 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -99.143 Dist. restrs. and SS energy: -217.800 (S_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: 274 Temperature: 1.150000 Total energy: -1289.989628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.989628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.989628 (E_RNA) where: Base-Base interactions energy: -770.925 where: short stacking energy: -314.093 Base-Backbone interact. energy: -0.981 local terms energy: -302.083465 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -83.402 Dist. restrs. and SS energy: -216.000 (S_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: 274 Temperature: 1.200000 Total energy: -1226.367201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.367201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.767201 (E_RNA) where: Base-Base interactions energy: -711.917 where: short stacking energy: -321.914 Base-Backbone interact. energy: 0.036 local terms energy: -294.885564 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -84.475 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1194.545174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.545174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.945174 (E_RNA) where: Base-Base interactions energy: -683.318 where: short stacking energy: -291.718 Base-Backbone interact. energy: -0.485 local terms energy: -291.142705 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: -219.600 (S_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: 274 Temperature: 1.300000 Total energy: -1184.906594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.706594 (E_RNA) where: Base-Base interactions energy: -650.619 where: short stacking energy: -266.612 Base-Backbone interact. energy: -1.422 local terms energy: -309.664991 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -66.630 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -85.061 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1163.748280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.748280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.748280 (E_RNA) where: Base-Base interactions energy: -672.485 where: short stacking energy: -273.395 Base-Backbone interact. energy: -1.160 local terms energy: -274.103286 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1465.620796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.620796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.220796 (E_RNA) where: Base-Base interactions energy: -872.967 where: short stacking energy: -357.196 Base-Backbone interact. energy: -0.746 local terms energy: -370.507879 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -75.186 flat angles C4'-P-C4' energy: -77.912 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: -221.400 (S_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: 275 Temperature: 0.950000 Total energy: -1425.213484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.213484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.613484 (E_RNA) where: Base-Base interactions energy: -835.325 where: short stacking energy: -364.061 Base-Backbone interact. energy: -1.328 local terms energy: -368.960391 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -55.921 tors. eta vs tors. theta energy: -111.929 Dist. restrs. and SS energy: -219.600 (S_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: 275 Temperature: 1.000000 Total energy: -1389.883966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.883966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.683966 (E_RNA) where: Base-Base interactions energy: -818.757 where: short stacking energy: -351.620 Base-Backbone interact. energy: -2.172 local terms energy: -345.754573 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -70.439 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1358.440278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.440278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.040278 (E_RNA) where: Base-Base interactions energy: -786.349 where: short stacking energy: -330.936 Base-Backbone interact. energy: -2.814 local terms energy: -347.877003 where: bonds (distance) C4'-P energy: -63.552 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -73.108 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -95.600 Dist. restrs. and SS energy: -221.400 (S_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: 275 Temperature: 1.100000 Total energy: -1303.799894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.799894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.599894 (E_RNA) where: Base-Base interactions energy: -751.662 where: short stacking energy: -304.153 Base-Backbone interact. energy: 0.979 local terms energy: -329.917829 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -93.072 Dist. restrs. and SS energy: -223.200 (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: 275 Temperature: 1.150000 Total energy: -1261.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.036439 (E_RNA) where: Base-Base interactions energy: -727.901 where: short stacking energy: -300.816 Base-Backbone interact. energy: -2.917 local terms energy: -311.218578 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -91.834 Dist. restrs. and SS energy: -219.600 (S_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: 275 Temperature: 1.200000 Total energy: -1235.307343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.307343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.907343 (E_RNA) where: Base-Base interactions energy: -696.162 where: short stacking energy: -296.646 Base-Backbone interact. energy: -1.144 local terms energy: -316.601130 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -82.778 Dist. restrs. and SS energy: -221.400 (S_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: 275 Temperature: 1.250000 Total energy: -1229.201888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.201888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.601888 (E_RNA) where: Base-Base interactions energy: -710.018 where: short stacking energy: -295.155 Base-Backbone interact. energy: -0.912 local terms energy: -298.672098 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: -219.600 (S_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: 275 Temperature: 1.300000 Total energy: -1171.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.041865 (E_RNA) where: Base-Base interactions energy: -657.174 where: short stacking energy: -266.535 Base-Backbone interact. energy: -2.105 local terms energy: -295.762789 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: -216.000 (S_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: -1157.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.073186 (E_RNA) where: Base-Base interactions energy: -645.733 where: short stacking energy: -269.649 Base-Backbone interact. energy: -1.955 local terms energy: -288.385218 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1441.879539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.879539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.679539 (E_RNA) where: Base-Base interactions energy: -852.082 where: short stacking energy: -365.524 Base-Backbone interact. energy: -1.674 local terms energy: -364.922881 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -106.547 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1409.125816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.125816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.525816 (E_RNA) where: Base-Base interactions energy: -813.073 where: short stacking energy: -366.610 Base-Backbone interact. energy: -1.014 local terms energy: -375.439110 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -70.067 flat angles C4'-P-C4' energy: -76.753 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -112.322 Dist. restrs. and SS energy: -219.600 (S_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: -1373.007504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.807504 (E_RNA) where: Base-Base interactions energy: -817.772 where: short stacking energy: -341.000 Base-Backbone interact. energy: 0.077 local terms energy: -341.111904 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -99.658 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1358.335136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.335136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.735136 (E_RNA) where: Base-Base interactions energy: -796.682 where: short stacking energy: -346.996 Base-Backbone interact. energy: -0.618 local terms energy: -341.435624 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -96.705 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1301.918725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.918725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.518725 (E_RNA) where: Base-Base interactions energy: -755.189 where: short stacking energy: -314.364 Base-Backbone interact. energy: -0.087 local terms energy: -325.243380 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1268.094618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.094618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.694618 (E_RNA) where: Base-Base interactions energy: -722.220 where: short stacking energy: -301.885 Base-Backbone interact. energy: -0.645 local terms energy: -323.829530 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -88.017 Dist. restrs. and SS energy: -221.400 (S_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: 276 Temperature: 1.200000 Total energy: -1175.164300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.164300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.164300 (E_RNA) where: Base-Base interactions energy: -681.568 where: short stacking energy: -278.549 Base-Backbone interact. energy: -0.083 local terms energy: -277.512954 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: -216.000 (S_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: -1222.236106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.236106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.036106 (E_RNA) where: Base-Base interactions energy: -689.353 where: short stacking energy: -287.480 Base-Backbone interact. energy: -1.318 local terms energy: -308.365059 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: -223.200 (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: 276 Temperature: 1.300000 Total energy: -1159.730353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.730353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.930353 (E_RNA) where: Base-Base interactions energy: -656.556 where: short stacking energy: -261.095 Base-Backbone interact. energy: -1.277 local terms energy: -284.097662 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1158.322465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.522465 (E_RNA) where: Base-Base interactions energy: -665.198 where: short stacking energy: -285.148 Base-Backbone interact. energy: -1.551 local terms energy: -273.774379 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1430.403921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.403921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.803921 (E_RNA) where: Base-Base interactions energy: -850.427 where: short stacking energy: -376.584 Base-Backbone interact. energy: -1.140 local terms energy: -359.237279 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -105.610 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1399.505176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.505176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.705176 (E_RNA) where: Base-Base interactions energy: -818.927 where: short stacking energy: -362.787 Base-Backbone interact. energy: -3.355 local terms energy: -359.423292 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -50.328 tors. eta vs tors. theta energy: -108.315 Dist. restrs. and SS energy: -217.800 (S_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: -1380.958044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.958044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.558044 (E_RNA) where: Base-Base interactions energy: -812.708 where: short stacking energy: -340.227 Base-Backbone interact. energy: -1.606 local terms energy: -345.244541 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: -221.400 (S_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: 277 Temperature: 1.050000 Total energy: -1344.377897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.377897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.577897 (E_RNA) where: Base-Base interactions energy: -782.829 where: short stacking energy: -345.718 Base-Backbone interact. energy: -1.363 local terms energy: -342.385692 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -101.962 Dist. restrs. and SS energy: -217.800 (S_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: 277 Temperature: 1.100000 Total energy: -1305.777641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.777641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.977641 (E_RNA) where: Base-Base interactions energy: -767.735 where: short stacking energy: -323.031 Base-Backbone interact. energy: -0.266 local terms energy: -319.976942 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -84.462 Dist. restrs. and SS energy: -217.800 (S_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: 277 Temperature: 1.150000 Total energy: -1292.731880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.731880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.531880 (E_RNA) where: Base-Base interactions energy: -755.373 where: short stacking energy: -327.121 Base-Backbone interact. energy: 0.832 local terms energy: -314.990096 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -97.746 Dist. restrs. and SS energy: -223.200 (S_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: 277 Temperature: 1.200000 Total energy: -1214.107587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.107587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.107587 (E_RNA) where: Base-Base interactions energy: -702.291 where: short stacking energy: -289.760 Base-Backbone interact. energy: -1.067 local terms energy: -294.750231 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -216.000 (S_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: 277 Temperature: 1.250000 Total energy: -1209.840969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.840969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.240969 (E_RNA) where: Base-Base interactions energy: -689.151 where: short stacking energy: -295.695 Base-Backbone interact. energy: -3.498 local terms energy: -297.591828 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: -219.600 (S_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: 277 Temperature: 1.300000 Total energy: -1163.395319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.395319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.595319 (E_RNA) where: Base-Base interactions energy: -652.534 where: short stacking energy: -273.582 Base-Backbone interact. energy: -2.073 local terms energy: -290.988805 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -81.923 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1152.073685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.073685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.673685 (E_RNA) where: Base-Base interactions energy: -662.987 where: short stacking energy: -273.190 Base-Backbone interact. energy: 1.619 local terms energy: -269.304830 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1441.770354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.770354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.570354 (E_RNA) where: Base-Base interactions energy: -850.527 where: short stacking energy: -371.382 Base-Backbone interact. energy: -2.411 local terms energy: -365.632365 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -111.392 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1387.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.097916 (E_RNA) where: Base-Base interactions energy: -815.280 where: short stacking energy: -359.070 Base-Backbone interact. energy: -1.121 local terms energy: -349.696538 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -103.982 Dist. restrs. and SS energy: -221.400 (S_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: 278 Temperature: 1.000000 Total energy: -1368.453747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.453747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.653747 (E_RNA) where: Base-Base interactions energy: -799.446 where: short stacking energy: -347.069 Base-Backbone interact. energy: -2.077 local terms energy: -349.130700 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -105.924 Dist. restrs. and SS energy: -217.800 (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: 278 Temperature: 1.050000 Total energy: -1350.212742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.212742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.612742 (E_RNA) where: Base-Base interactions energy: -800.045 where: short stacking energy: -341.058 Base-Backbone interact. energy: 4.900 local terms energy: -335.467304 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -94.100 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1308.712139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.712139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.112139 (E_RNA) where: Base-Base interactions energy: -754.455 where: short stacking energy: -320.471 Base-Backbone interact. energy: -0.071 local terms energy: -334.586277 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -90.811 Dist. restrs. and SS energy: -219.600 (S_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: 278 Temperature: 1.150000 Total energy: -1280.503918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.903918 (E_RNA) where: Base-Base interactions energy: -733.778 where: short stacking energy: -320.488 Base-Backbone interact. energy: -1.168 local terms energy: -325.958468 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -98.117 Dist. restrs. and SS energy: -219.600 (S_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: 278 Temperature: 1.200000 Total energy: -1232.353050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.353050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.753050 (E_RNA) where: Base-Base interactions energy: -689.033 where: short stacking energy: -298.334 Base-Backbone interact. energy: -1.548 local terms energy: -322.171485 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -90.141 Dist. restrs. and SS energy: -219.600 (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: 278 Temperature: 1.250000 Total energy: -1177.545499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.945499 (E_RNA) where: Base-Base interactions energy: -681.915 where: short stacking energy: -291.256 Base-Backbone interact. energy: -1.634 local terms energy: -283.396196 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: -210.600 (S_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: 278 Temperature: 1.300000 Total energy: -1173.840720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.840720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.840720 (E_RNA) where: Base-Base interactions energy: -660.310 where: short stacking energy: -261.483 Base-Backbone interact. energy: -0.855 local terms energy: -296.675682 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -78.204 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1146.428908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.428908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.228908 (E_RNA) where: Base-Base interactions energy: -643.471 where: short stacking energy: -268.209 Base-Backbone interact. energy: -0.801 local terms energy: -278.957076 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -223.200 (S_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: 279 Temperature: 0.900000 Total energy: -1451.571690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.571690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.971690 (E_RNA) where: Base-Base interactions energy: -853.332 where: short stacking energy: -383.786 Base-Backbone interact. energy: -1.349 local terms energy: -377.290150 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -74.433 flat angles C4'-P-C4' energy: -77.286 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -109.336 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1391.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.543502 (E_RNA) where: Base-Base interactions energy: -810.433 where: short stacking energy: -348.017 Base-Backbone interact. energy: -3.087 local terms energy: -362.023284 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: -216.000 (S_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: 279 Temperature: 1.000000 Total energy: -1383.887824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.887824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.287824 (E_RNA) where: Base-Base interactions energy: -817.791 where: short stacking energy: -346.521 Base-Backbone interact. energy: -1.338 local terms energy: -345.158906 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -109.150 Dist. restrs. and SS energy: -219.600 (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: 279 Temperature: 1.050000 Total energy: -1331.273161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.273161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.673161 (E_RNA) where: Base-Base interactions energy: -773.489 where: short stacking energy: -338.613 Base-Backbone interact. energy: -1.034 local terms energy: -337.150149 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -65.706 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -105.121 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1344.434543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.434543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.234543 (E_RNA) where: Base-Base interactions energy: -794.360 where: short stacking energy: -328.124 Base-Backbone interact. energy: 0.513 local terms energy: -327.387249 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -94.290 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1262.997972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.997972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.397972 (E_RNA) where: Base-Base interactions energy: -737.969 where: short stacking energy: -305.849 Base-Backbone interact. energy: 1.804 local terms energy: -307.233782 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: -219.600 (S_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: 279 Temperature: 1.200000 Total energy: -1229.816098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.816098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.816098 (E_RNA) where: Base-Base interactions energy: -718.195 where: short stacking energy: -319.649 Base-Backbone interact. energy: -0.783 local terms energy: -303.838135 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: -207.000 (S_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: 279 Temperature: 1.250000 Total energy: -1192.378029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.378029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.178029 (E_RNA) where: Base-Base interactions energy: -674.716 where: short stacking energy: -271.332 Base-Backbone interact. energy: -1.645 local terms energy: -301.816636 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1129.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.708256 (E_RNA) where: Base-Base interactions energy: -643.479 where: short stacking energy: -259.943 Base-Backbone interact. energy: -1.614 local terms energy: -264.615077 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1128.565801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.565801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.965801 (E_RNA) where: Base-Base interactions energy: -639.193 where: short stacking energy: -252.828 Base-Backbone interact. energy: -0.671 local terms energy: -269.101339 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1446.711497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.711497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.511497 (E_RNA) where: Base-Base interactions energy: -853.753 where: short stacking energy: -366.920 Base-Backbone interact. energy: -2.808 local terms energy: -366.950443 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -76.003 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -104.594 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1420.263048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.263048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.663048 (E_RNA) where: Base-Base interactions energy: -831.976 where: short stacking energy: -365.528 Base-Backbone interact. energy: -1.577 local terms energy: -367.110232 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -81.103 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -108.744 Dist. restrs. and SS energy: -219.600 (S_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: 280 Temperature: 1.000000 Total energy: -1374.628947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.628947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.228947 (E_RNA) where: Base-Base interactions energy: -809.557 where: short stacking energy: -353.693 Base-Backbone interact. energy: -1.272 local terms energy: -342.399923 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -105.853 Dist. restrs. and SS energy: -221.400 (S_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: 280 Temperature: 1.050000 Total energy: -1324.428667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.428667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.228667 (E_RNA) where: Base-Base interactions energy: -752.921 where: short stacking energy: -316.591 Base-Backbone interact. energy: 0.089 local terms energy: -348.396985 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1332.104688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.104688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.704688 (E_RNA) where: Base-Base interactions energy: -793.618 where: short stacking energy: -336.154 Base-Backbone interact. energy: -0.986 local terms energy: -316.100962 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -95.528 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1262.588691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.588691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.188691 (E_RNA) where: Base-Base interactions energy: -710.756 where: short stacking energy: -304.847 Base-Backbone interact. energy: -1.604 local terms energy: -328.829054 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -96.818 Dist. restrs. and SS energy: -221.400 (S_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: 280 Temperature: 1.200000 Total energy: -1225.025573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.025573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.425573 (E_RNA) where: Base-Base interactions energy: -704.568 where: short stacking energy: -297.203 Base-Backbone interact. energy: 1.507 local terms energy: -302.363885 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -88.047 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1208.811839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.811839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.611839 (E_RNA) where: Base-Base interactions energy: -685.721 where: short stacking energy: -296.889 Base-Backbone interact. energy: -0.470 local terms energy: -308.421049 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -85.182 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1175.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.666789 (E_RNA) where: Base-Base interactions energy: -671.759 where: short stacking energy: -278.054 Base-Backbone interact. energy: -2.904 local terms energy: -283.003624 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: -217.800 (S_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: 280 Temperature: 1.350000 Total energy: -1084.517949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.517949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.517949 (E_RNA) where: Base-Base interactions energy: -623.963 where: short stacking energy: -241.122 Base-Backbone interact. energy: 1.387 local terms energy: -263.942758 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: -198.000 (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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1440.989140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.989140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.789140 (E_RNA) where: Base-Base interactions energy: -841.076 where: short stacking energy: -374.633 Base-Backbone interact. energy: -1.909 local terms energy: -374.803918 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -105.778 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1405.952586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.952586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.352586 (E_RNA) where: Base-Base interactions energy: -812.901 where: short stacking energy: -351.253 Base-Backbone interact. energy: -3.546 local terms energy: -369.905947 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -80.936 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -109.775 Dist. restrs. and SS energy: -219.600 (S_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: 281 Temperature: 1.000000 Total energy: -1371.290682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.290682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.090682 (E_RNA) where: Base-Base interactions energy: -796.697 where: short stacking energy: -331.859 Base-Backbone interact. energy: -2.013 local terms energy: -349.380210 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1362.735584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.735584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.335584 (E_RNA) where: Base-Base interactions energy: -793.351 where: short stacking energy: -341.139 Base-Backbone interact. energy: -2.559 local terms energy: -345.425813 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -104.245 Dist. restrs. and SS energy: -221.400 (S_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: 281 Temperature: 1.100000 Total energy: -1301.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.895298 (E_RNA) where: Base-Base interactions energy: -768.852 where: short stacking energy: -316.413 Base-Backbone interact. energy: -2.587 local terms energy: -310.456841 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -100.692 Dist. restrs. and SS energy: -219.600 (S_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: -1257.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.715856 (E_RNA) where: Base-Base interactions energy: -726.337 where: short stacking energy: -295.367 Base-Backbone interact. energy: -2.836 local terms energy: -305.543103 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -82.193 Dist. restrs. and SS energy: -223.200 (S_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: 281 Temperature: 1.200000 Total energy: -1242.924236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.924236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.124236 (E_RNA) where: Base-Base interactions energy: -723.964 where: short stacking energy: -305.444 Base-Backbone interact. energy: 0.915 local terms energy: -302.075120 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: -217.800 (S_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: 281 Temperature: 1.250000 Total energy: -1188.529492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.529492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.729492 (E_RNA) where: Base-Base interactions energy: -694.046 where: short stacking energy: -295.695 Base-Backbone interact. energy: 0.509 local terms energy: -277.192386 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -80.327 Dist. restrs. and SS energy: -217.800 (S_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: 281 Temperature: 1.300000 Total energy: -1166.901636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.901636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.501636 (E_RNA) where: Base-Base interactions energy: -660.650 where: short stacking energy: -269.595 Base-Backbone interact. energy: -1.268 local terms energy: -283.583352 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -78.481 Dist. restrs. and SS energy: -221.400 (S_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: 281 Temperature: 1.350000 Total energy: -1118.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.366689 (E_RNA) where: Base-Base interactions energy: -654.726 where: short stacking energy: -262.200 Base-Backbone interact. energy: 0.625 local terms energy: -261.265270 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: -203.400 (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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1444.284124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.284124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.684124 (E_RNA) where: Base-Base interactions energy: -852.873 where: short stacking energy: -371.097 Base-Backbone interact. energy: -2.938 local terms energy: -368.872945 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -67.571 flat angles C4'-P-C4' energy: -79.393 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -105.513 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1416.599153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.599153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.999153 (E_RNA) where: Base-Base interactions energy: -819.036 where: short stacking energy: -368.484 Base-Backbone interact. energy: -3.131 local terms energy: -374.831204 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -110.846 Dist. restrs. and SS energy: -219.600 (S_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: 282 Temperature: 1.000000 Total energy: -1369.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.974021 (E_RNA) where: Base-Base interactions energy: -787.225 where: short stacking energy: -337.377 Base-Backbone interact. energy: -3.398 local terms energy: -355.351260 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -76.851 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -98.907 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1374.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.464963 (E_RNA) where: Base-Base interactions energy: -805.866 where: short stacking energy: -357.560 Base-Backbone interact. energy: -0.116 local terms energy: -345.483164 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -98.943 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1298.443940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.443940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.443940 (E_RNA) where: Base-Base interactions energy: -737.248 where: short stacking energy: -320.353 Base-Backbone interact. energy: -1.828 local terms energy: -343.367678 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -54.309 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: -216.000 (S_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: -1279.885207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.885207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.485207 (E_RNA) where: Base-Base interactions energy: -753.533 where: short stacking energy: -315.611 Base-Backbone interact. energy: 0.062 local terms energy: -305.014399 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: -221.400 (S_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: 282 Temperature: 1.200000 Total energy: -1212.007177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.007177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.407177 (E_RNA) where: Base-Base interactions energy: -693.434 where: short stacking energy: -289.128 Base-Backbone interact. energy: -1.081 local terms energy: -306.892114 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -77.833 Dist. restrs. and SS energy: -210.600 (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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1180.470479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.470479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.870479 (E_RNA) where: Base-Base interactions energy: -693.827 where: short stacking energy: -298.973 Base-Backbone interact. energy: 1.181 local terms energy: -268.224737 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: -219.600 (S_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: 282 Temperature: 1.300000 Total energy: -1218.612075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.612075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.212075 (E_RNA) where: Base-Base interactions energy: -709.841 where: short stacking energy: -308.568 Base-Backbone interact. energy: -0.787 local terms energy: -286.584056 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -71.478 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: -221.400 (S_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: 282 Temperature: 1.350000 Total energy: -1102.437190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.437190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.837190 (E_RNA) where: Base-Base interactions energy: -631.889 where: short stacking energy: -262.608 Base-Backbone interact. energy: -0.408 local terms energy: -259.540339 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: -210.600 (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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1444.765394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.765394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.365394 (E_RNA) where: Base-Base interactions energy: -843.800 where: short stacking energy: -371.367 Base-Backbone interact. energy: -3.654 local terms energy: -375.911513 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -78.599 flat angles P-C4'-P energy: -59.765 tors. eta vs tors. theta energy: -109.060 Dist. restrs. and SS energy: -221.400 (S_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: 283 Temperature: 0.950000 Total energy: -1407.031597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.031597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.831597 (E_RNA) where: Base-Base interactions energy: -821.493 where: short stacking energy: -354.001 Base-Backbone interact. energy: -3.480 local terms energy: -358.858748 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -108.425 Dist. restrs. and SS energy: -223.200 (S_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: 283 Temperature: 1.000000 Total energy: -1379.174381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.174381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.774381 (E_RNA) where: Base-Base interactions energy: -814.013 where: short stacking energy: -343.942 Base-Backbone interact. energy: -0.773 local terms energy: -342.988460 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -104.460 Dist. restrs. and SS energy: -221.400 (S_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: 283 Temperature: 1.050000 Total energy: -1372.200613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.200613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.000613 (E_RNA) where: Base-Base interactions energy: -788.080 where: short stacking energy: -350.541 Base-Backbone interact. energy: -1.797 local terms energy: -359.123344 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -107.700 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1322.319977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.319977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.719977 (E_RNA) where: Base-Base interactions energy: -794.818 where: short stacking energy: -327.468 Base-Backbone interact. energy: -1.226 local terms energy: -306.675930 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: -219.600 (S_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: -1275.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.954709 (E_RNA) where: Base-Base interactions energy: -733.188 where: short stacking energy: -305.901 Base-Backbone interact. energy: -2.340 local terms energy: -324.426180 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -88.096 Dist. restrs. and SS energy: -216.000 (S_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: 283 Temperature: 1.200000 Total energy: -1249.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.311049 (E_RNA) where: Base-Base interactions energy: -708.978 where: short stacking energy: -314.345 Base-Backbone interact. energy: -1.894 local terms energy: -322.438393 where: bonds (distance) C4'-P energy: -63.266 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -96.583 Dist. restrs. and SS energy: -216.000 (S_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: -1198.135793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.135793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.335793 (E_RNA) where: Base-Base interactions energy: -689.737 where: short stacking energy: -268.748 Base-Backbone interact. energy: 0.835 local terms energy: -291.434103 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -75.918 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: -217.800 (S_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: 283 Temperature: 1.300000 Total energy: -1155.737688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.737688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.337688 (E_RNA) where: Base-Base interactions energy: -651.275 where: short stacking energy: -255.503 Base-Backbone interact. energy: 2.207 local terms energy: -294.269404 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: -212.400 (S_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: 283 Temperature: 1.350000 Total energy: -1125.585816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.585816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.985816 (E_RNA) where: Base-Base interactions energy: -636.025 where: short stacking energy: -269.582 Base-Backbone interact. energy: -1.466 local terms energy: -268.495002 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1438.645170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.645170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.045170 (E_RNA) where: Base-Base interactions energy: -842.463 where: short stacking energy: -367.927 Base-Backbone interact. energy: -1.551 local terms energy: -375.031618 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -111.602 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1438.844370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.844370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.244370 (E_RNA) where: Base-Base interactions energy: -850.202 where: short stacking energy: -367.105 Base-Backbone interact. energy: 0.551 local terms energy: -369.593519 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -57.577 tors. eta vs tors. theta energy: -109.190 Dist. restrs. and SS energy: -219.600 (S_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: 284 Temperature: 1.000000 Total energy: -1404.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.516806 (E_RNA) where: Base-Base interactions energy: -818.862 where: short stacking energy: -336.132 Base-Backbone interact. energy: -1.128 local terms energy: -363.526597 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -108.184 Dist. restrs. and SS energy: -221.400 (S_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: 284 Temperature: 1.050000 Total energy: -1353.946892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.946892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.546892 (E_RNA) where: Base-Base interactions energy: -795.639 where: short stacking energy: -338.653 Base-Backbone interact. energy: -3.966 local terms energy: -332.941845 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: -221.400 (S_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: 284 Temperature: 1.100000 Total energy: -1296.311748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.311748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.911748 (E_RNA) where: Base-Base interactions energy: -740.700 where: short stacking energy: -310.914 Base-Backbone interact. energy: -1.566 local terms energy: -332.645067 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1277.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.683316 (E_RNA) where: Base-Base interactions energy: -724.024 where: short stacking energy: -294.072 Base-Backbone interact. energy: -1.212 local terms energy: -332.447397 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -96.185 Dist. restrs. and SS energy: -219.600 (S_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: 284 Temperature: 1.200000 Total energy: -1234.277862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.277862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.677862 (E_RNA) where: Base-Base interactions energy: -701.450 where: short stacking energy: -295.550 Base-Backbone interact. energy: 1.589 local terms energy: -314.816344 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -92.191 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1195.973717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.973717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.973717 (E_RNA) where: Base-Base interactions energy: -667.869 where: short stacking energy: -286.044 Base-Backbone interact. energy: -0.386 local terms energy: -311.718072 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: -216.000 (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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1160.723695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.723695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.723695 (E_RNA) where: Base-Base interactions energy: -657.563 where: short stacking energy: -268.658 Base-Backbone interact. energy: -1.193 local terms energy: -285.967927 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -76.007 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1138.293556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.293556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.693556 (E_RNA) where: Base-Base interactions energy: -664.702 where: short stacking energy: -262.042 Base-Backbone interact. energy: 1.912 local terms energy: -255.903431 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1436.803511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.803511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.403511 (E_RNA) where: Base-Base interactions energy: -832.789 where: short stacking energy: -356.191 Base-Backbone interact. energy: -3.321 local terms energy: -379.292870 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -106.628 Dist. restrs. and SS energy: -221.400 (S_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: 285 Temperature: 0.950000 Total energy: -1436.455260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.455260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.055260 (E_RNA) where: Base-Base interactions energy: -847.051 where: short stacking energy: -358.803 Base-Backbone interact. energy: -1.683 local terms energy: -366.321306 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: -221.400 (S_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: 285 Temperature: 1.000000 Total energy: -1380.470840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.470840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.070840 (E_RNA) where: Base-Base interactions energy: -801.126 where: short stacking energy: -346.357 Base-Backbone interact. energy: -1.163 local terms energy: -356.782157 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -104.764 Dist. restrs. and SS energy: -221.400 (S_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: 285 Temperature: 1.050000 Total energy: -1336.837626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.837626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.437626 (E_RNA) where: Base-Base interactions energy: -787.730 where: short stacking energy: -326.671 Base-Backbone interact. energy: -1.464 local terms energy: -326.243447 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: -221.400 (S_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: 285 Temperature: 1.100000 Total energy: -1342.854192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.854192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.654192 (E_RNA) where: Base-Base interactions energy: -782.720 where: short stacking energy: -341.179 Base-Backbone interact. energy: -1.304 local terms energy: -344.630358 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -108.101 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1259.734428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.734428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.134428 (E_RNA) where: Base-Base interactions energy: -723.439 where: short stacking energy: -300.745 Base-Backbone interact. energy: -0.312 local terms energy: -316.383156 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -68.913 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -85.862 Dist. restrs. and SS energy: -219.600 (S_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: 285 Temperature: 1.200000 Total energy: -1236.542097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.542097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.142097 (E_RNA) where: Base-Base interactions energy: -711.025 where: short stacking energy: -304.410 Base-Backbone interact. energy: -0.977 local terms energy: -303.140328 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: -221.400 (S_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: 285 Temperature: 1.250000 Total energy: -1216.189861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.189861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.789861 (E_RNA) where: Base-Base interactions energy: -705.905 where: short stacking energy: -297.002 Base-Backbone interact. energy: -0.697 local terms energy: -288.187763 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -86.313 Dist. restrs. and SS energy: -221.400 (S_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: 285 Temperature: 1.300000 Total energy: -1185.357675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.357675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.757675 (E_RNA) where: Base-Base interactions energy: -662.421 where: short stacking energy: -260.141 Base-Backbone interact. energy: -0.148 local terms energy: -312.189016 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1141.682961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.682961 (E_RNA) where: Base-Base interactions energy: -654.170 where: short stacking energy: -271.729 Base-Backbone interact. energy: -0.550 local terms energy: -270.962575 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1462.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.971467 (E_RNA) where: Base-Base interactions energy: -867.776 where: short stacking energy: -360.627 Base-Backbone interact. energy: -2.083 local terms energy: -371.112209 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: -221.400 (S_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: 286 Temperature: 0.950000 Total energy: -1415.710012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.710012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.510012 (E_RNA) where: Base-Base interactions energy: -835.227 where: short stacking energy: -355.031 Base-Backbone interact. energy: -1.255 local terms energy: -356.028466 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -102.964 Dist. restrs. and SS energy: -223.200 (S_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: 286 Temperature: 1.000000 Total energy: -1389.424200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.424200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.224200 (E_RNA) where: Base-Base interactions energy: -814.536 where: short stacking energy: -360.442 Base-Backbone interact. energy: -1.349 local terms energy: -350.338693 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -99.914 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1328.037496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.037496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.637496 (E_RNA) where: Base-Base interactions energy: -766.033 where: short stacking energy: -310.946 Base-Backbone interact. energy: -1.112 local terms energy: -339.492335 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: -221.400 (S_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: 286 Temperature: 1.100000 Total energy: -1349.455978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.455978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.855978 (E_RNA) where: Base-Base interactions energy: -790.734 where: short stacking energy: -341.161 Base-Backbone interact. energy: -0.711 local terms energy: -338.411331 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -73.840 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: -219.600 (S_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: 286 Temperature: 1.150000 Total energy: -1274.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.910843 (E_RNA) where: Base-Base interactions energy: -755.059 where: short stacking energy: -307.603 Base-Backbone interact. energy: -0.525 local terms energy: -301.327067 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -217.800 (S_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: 286 Temperature: 1.200000 Total energy: -1221.968469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.968469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.568469 (E_RNA) where: Base-Base interactions energy: -708.513 where: short stacking energy: -281.088 Base-Backbone interact. energy: 8.497 local terms energy: -300.551929 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: -221.400 (S_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: -1169.468877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.468877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.868877 (E_RNA) where: Base-Base interactions energy: -656.542 where: short stacking energy: -282.974 Base-Backbone interact. energy: -1.800 local terms energy: -291.526195 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: -219.600 (S_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: 286 Temperature: 1.300000 Total energy: -1163.569617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.569617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.969617 (E_RNA) where: Base-Base interactions energy: -663.460 where: short stacking energy: -258.465 Base-Backbone interact. energy: 0.093 local terms energy: -280.602405 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1165.247156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.247156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.047156 (E_RNA) where: Base-Base interactions energy: -677.367 where: short stacking energy: -297.803 Base-Backbone interact. energy: -0.684 local terms energy: -272.996061 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -74.473 Dist. restrs. and SS energy: -214.200 (S_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: 287 Temperature: 0.900000 Total energy: -1437.138837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.138837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.138837 (E_RNA) where: Base-Base interactions energy: -834.510 where: short stacking energy: -364.719 Base-Backbone interact. energy: -1.966 local terms energy: -384.663164 where: bonds (distance) C4'-P energy: -66.706 bonds (distance) P-C4' energy: -74.054 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -107.287 Dist. restrs. and SS energy: -216.000 (S_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: 287 Temperature: 0.950000 Total energy: -1433.099100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.099100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.899100 (E_RNA) where: Base-Base interactions energy: -835.283 where: short stacking energy: -368.364 Base-Backbone interact. energy: -2.363 local terms energy: -372.252820 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: -223.200 (S_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: 287 Temperature: 1.000000 Total energy: -1394.136613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.136613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.736613 (E_RNA) where: Base-Base interactions energy: -822.742 where: short stacking energy: -354.102 Base-Backbone interact. energy: -1.594 local terms energy: -348.400595 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -103.018 Dist. restrs. and SS energy: -221.400 (S_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: 287 Temperature: 1.050000 Total energy: -1367.622836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.622836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.822836 (E_RNA) where: Base-Base interactions energy: -819.744 where: short stacking energy: -350.208 Base-Backbone interact. energy: -0.834 local terms energy: -329.245062 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -57.031 tors. eta vs tors. theta energy: -101.851 Dist. restrs. and SS energy: -217.800 (S_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: -1284.568546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.568546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.168546 (E_RNA) where: Base-Base interactions energy: -725.511 where: short stacking energy: -304.080 Base-Backbone interact. energy: -1.346 local terms energy: -336.312024 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -88.206 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1281.203742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.203742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.003742 (E_RNA) where: Base-Base interactions energy: -739.529 where: short stacking energy: -333.734 Base-Backbone interact. energy: -1.046 local terms energy: -326.428926 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -93.760 Dist. restrs. and SS energy: -214.200 (S_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: 287 Temperature: 1.200000 Total energy: -1256.385501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.385501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.585501 (E_RNA) where: Base-Base interactions energy: -717.167 where: short stacking energy: -299.385 Base-Backbone interact. energy: -1.335 local terms energy: -320.083905 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -68.382 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: -217.800 (S_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: -1231.067464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.067464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.467464 (E_RNA) where: Base-Base interactions energy: -704.849 where: short stacking energy: -313.119 Base-Backbone interact. energy: -0.996 local terms energy: -305.623359 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -86.102 Dist. restrs. and SS energy: -219.600 (S_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: 287 Temperature: 1.300000 Total energy: -1148.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.108953 (E_RNA) where: Base-Base interactions energy: -654.895 where: short stacking energy: -269.373 Base-Backbone interact. energy: -0.270 local terms energy: -273.943430 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1135.581234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.581234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.781234 (E_RNA) where: Base-Base interactions energy: -666.035 where: short stacking energy: -274.581 Base-Backbone interact. energy: 3.552 local terms energy: -264.297335 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: -208.800 (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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1436.236208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.236208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.836208 (E_RNA) where: Base-Base interactions energy: -840.038 where: short stacking energy: -355.120 Base-Backbone interact. energy: -0.261 local terms energy: -374.537637 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -77.628 flat angles P-C4'-P energy: -57.410 tors. eta vs tors. theta energy: -102.621 Dist. restrs. and SS energy: -221.400 (S_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: 288 Temperature: 0.950000 Total energy: -1432.494219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.494219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.294219 (E_RNA) where: Base-Base interactions energy: -839.855 where: short stacking energy: -361.149 Base-Backbone interact. energy: -0.168 local terms energy: -369.271193 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -68.256 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -110.374 Dist. restrs. and SS energy: -223.200 (S_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: 288 Temperature: 1.000000 Total energy: -1406.967563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.967563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.767563 (E_RNA) where: Base-Base interactions energy: -831.372 where: short stacking energy: -363.265 Base-Backbone interact. energy: -3.958 local terms energy: -348.438067 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -78.953 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -105.768 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1364.800427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.800427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.600427 (E_RNA) where: Base-Base interactions energy: -792.177 where: short stacking energy: -329.606 Base-Backbone interact. energy: -2.570 local terms energy: -346.853964 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -99.374 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1308.209708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.209708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.209708 (E_RNA) where: Base-Base interactions energy: -758.708 where: short stacking energy: -327.237 Base-Backbone interact. energy: -2.058 local terms energy: -331.443652 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -96.990 Dist. restrs. and SS energy: -216.000 (S_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: 288 Temperature: 1.150000 Total energy: -1267.501495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.501495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.901495 (E_RNA) where: Base-Base interactions energy: -732.538 where: short stacking energy: -299.676 Base-Backbone interact. energy: -1.278 local terms energy: -323.085638 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -68.625 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: -210.600 (S_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: -1257.434412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.434412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.434412 (E_RNA) where: Base-Base interactions energy: -717.598 where: short stacking energy: -308.231 Base-Backbone interact. energy: -1.567 local terms energy: -322.269913 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -59.567 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: -216.000 (S_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: 288 Temperature: 1.250000 Total energy: -1216.260974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.260974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.660974 (E_RNA) where: Base-Base interactions energy: -698.273 where: short stacking energy: -300.486 Base-Backbone interact. energy: -0.081 local terms energy: -298.307618 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: -219.600 (S_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: 288 Temperature: 1.300000 Total energy: -1204.259167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.259167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.259167 (E_RNA) where: Base-Base interactions energy: -702.695 where: short stacking energy: -288.190 Base-Backbone interact. energy: -1.281 local terms energy: -284.283752 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -85.357 Dist. restrs. and SS energy: -216.000 (S_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: 288 Temperature: 1.350000 Total energy: -1136.986589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.986589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.386589 (E_RNA) where: Base-Base interactions energy: -649.261 where: short stacking energy: -264.600 Base-Backbone interact. energy: -2.175 local terms energy: -265.950727 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1443.701692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.701692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.301692 (E_RNA) where: Base-Base interactions energy: -857.475 where: short stacking energy: -347.892 Base-Backbone interact. energy: -3.023 local terms energy: -361.803685 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -98.201 Dist. restrs. and SS energy: -221.400 (S_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: -1410.595428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.595428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.995428 (E_RNA) where: Base-Base interactions energy: -824.105 where: short stacking energy: -369.061 Base-Backbone interact. energy: -2.364 local terms energy: -364.526286 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -108.306 Dist. restrs. and SS energy: -219.600 (S_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: 289 Temperature: 1.000000 Total energy: -1356.880157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.880157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.680157 (E_RNA) where: Base-Base interactions energy: -781.647 where: short stacking energy: -325.672 Base-Backbone interact. energy: -0.888 local terms energy: -351.145233 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -99.223 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1340.408653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.408653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.608653 (E_RNA) where: Base-Base interactions energy: -791.768 where: short stacking energy: -323.836 Base-Backbone interact. energy: -1.318 local terms energy: -329.523063 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -94.068 Dist. restrs. and SS energy: -217.800 (S_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: 289 Temperature: 1.100000 Total energy: -1307.795625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.795625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.595625 (E_RNA) where: Base-Base interactions energy: -754.156 where: short stacking energy: -317.347 Base-Backbone interact. energy: -1.796 local terms energy: -328.644471 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -97.053 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1289.706806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.706806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.106806 (E_RNA) where: Base-Base interactions energy: -761.623 where: short stacking energy: -331.443 Base-Backbone interact. energy: -1.995 local terms energy: -306.488257 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -84.892 Dist. restrs. and SS energy: -219.600 (S_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: 289 Temperature: 1.200000 Total energy: -1226.287867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.287867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.487867 (E_RNA) where: Base-Base interactions energy: -699.874 where: short stacking energy: -307.193 Base-Backbone interact. energy: 2.080 local terms energy: -310.693844 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: -217.800 (S_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: 289 Temperature: 1.250000 Total energy: -1204.321843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.321843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.321843 (E_RNA) where: Base-Base interactions energy: -680.757 where: short stacking energy: -296.971 Base-Backbone interact. energy: -2.653 local terms energy: -304.911995 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -81.578 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1172.441208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.441208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.841208 (E_RNA) where: Base-Base interactions energy: -662.320 where: short stacking energy: -268.288 Base-Backbone interact. energy: -1.151 local terms energy: -289.370070 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: -219.600 (S_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: 289 Temperature: 1.350000 Total energy: -1139.842712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.842712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.842712 (E_RNA) where: Base-Base interactions energy: -635.801 where: short stacking energy: -272.275 Base-Backbone interact. energy: -1.059 local terms energy: -286.982457 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: -216.000 (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: 290 Temperature: 0.900000 Total energy: -1440.082251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.082251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.882251 (E_RNA) where: Base-Base interactions energy: -848.809 where: short stacking energy: -368.189 Base-Backbone interact. energy: -1.052 local terms energy: -367.021869 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -75.921 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1417.819236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.819236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.219236 (E_RNA) where: Base-Base interactions energy: -840.314 where: short stacking energy: -371.774 Base-Backbone interact. energy: -1.851 local terms energy: -356.053811 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: -219.600 (S_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: 290 Temperature: 1.000000 Total energy: -1368.679087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.679087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.079087 (E_RNA) where: Base-Base interactions energy: -810.439 where: short stacking energy: -333.991 Base-Backbone interact. energy: 0.851 local terms energy: -339.490571 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1362.545331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.545331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.345331 (E_RNA) where: Base-Base interactions energy: -800.330 where: short stacking energy: -337.389 Base-Backbone interact. energy: -1.003 local terms energy: -338.012689 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -77.050 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -93.589 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1293.568090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.568090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.568090 (E_RNA) where: Base-Base interactions energy: -753.936 where: short stacking energy: -313.886 Base-Backbone interact. energy: 0.252 local terms energy: -323.883471 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: -216.000 (S_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: 290 Temperature: 1.150000 Total energy: -1296.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.248970 (E_RNA) where: Base-Base interactions energy: -760.251 where: short stacking energy: -324.689 Base-Backbone interact. energy: 1.157 local terms energy: -319.155433 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -88.886 Dist. restrs. and SS energy: -217.800 (S_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: 290 Temperature: 1.200000 Total energy: -1195.158691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.158691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.358691 (E_RNA) where: Base-Base interactions energy: -653.553 where: short stacking energy: -275.669 Base-Backbone interact. energy: -3.717 local terms energy: -320.088699 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: -217.800 (S_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: 290 Temperature: 1.250000 Total energy: -1218.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.962246 (E_RNA) where: Base-Base interactions energy: -705.470 where: short stacking energy: -289.508 Base-Backbone interact. energy: -1.296 local terms energy: -297.196233 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -71.322 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -85.642 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1184.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.220504 (E_RNA) where: Base-Base interactions energy: -669.325 where: short stacking energy: -282.305 Base-Backbone interact. energy: -2.849 local terms energy: -293.046681 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -219.600 (S_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: -1118.989425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.989425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.789425 (E_RNA) where: Base-Base interactions energy: -640.986 where: short stacking energy: -257.482 Base-Backbone interact. energy: -1.457 local terms energy: -262.346504 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: -214.200 (S_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: 291 Temperature: 0.900000 Total energy: -1442.029342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.029342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.229342 (E_RNA) where: Base-Base interactions energy: -839.252 where: short stacking energy: -376.037 Base-Backbone interact. energy: -1.127 local terms energy: -383.850273 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -57.630 tors. eta vs tors. theta energy: -114.886 Dist. restrs. and SS energy: -217.800 (S_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: 291 Temperature: 0.950000 Total energy: -1405.944707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.744707 (E_RNA) where: Base-Base interactions energy: -828.164 where: short stacking energy: -355.689 Base-Backbone interact. energy: -1.958 local terms energy: -352.623572 where: bonds (distance) C4'-P energy: -65.876 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -105.215 Dist. restrs. and SS energy: -223.200 (S_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: 291 Temperature: 1.000000 Total energy: -1381.282396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.282396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.082396 (E_RNA) where: Base-Base interactions energy: -808.890 where: short stacking energy: -339.895 Base-Backbone interact. energy: 0.340 local terms energy: -349.532387 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -98.116 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1350.343316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.343316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.543316 (E_RNA) where: Base-Base interactions energy: -807.514 where: short stacking energy: -332.402 Base-Backbone interact. energy: -2.458 local terms energy: -322.571164 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -68.388 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -94.838 Dist. restrs. and SS energy: -217.800 (S_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: -1310.159035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.159035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.359035 (E_RNA) where: Base-Base interactions energy: -748.488 where: short stacking energy: -327.274 Base-Backbone interact. energy: -1.166 local terms energy: -342.705010 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -95.966 Dist. restrs. and SS energy: -217.800 (S_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: 291 Temperature: 1.150000 Total energy: -1272.176042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.176042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.976042 (E_RNA) where: Base-Base interactions energy: -754.683 where: short stacking energy: -320.661 Base-Backbone interact. energy: -0.539 local terms energy: -293.754247 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -89.543 Dist. restrs. and SS energy: -223.200 (S_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: 291 Temperature: 1.200000 Total energy: -1244.677547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.677547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.277547 (E_RNA) where: Base-Base interactions energy: -715.467 where: short stacking energy: -316.832 Base-Backbone interact. energy: -1.456 local terms energy: -306.354336 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: -221.400 (S_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: 291 Temperature: 1.250000 Total energy: -1199.198156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.198156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.798156 (E_RNA) where: Base-Base interactions energy: -678.440 where: short stacking energy: -296.224 Base-Backbone interact. energy: -2.632 local terms energy: -296.726164 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: -221.400 (S_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: 291 Temperature: 1.300000 Total energy: -1155.830173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.830173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.030173 (E_RNA) where: Base-Base interactions energy: -652.021 where: short stacking energy: -270.003 Base-Backbone interact. energy: -1.356 local terms energy: -284.652687 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -217.800 (S_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: 291 Temperature: 1.350000 Total energy: -1173.747833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.747833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.947833 (E_RNA) where: Base-Base interactions energy: -660.123 where: short stacking energy: -269.591 Base-Backbone interact. energy: 1.318 local terms energy: -297.142464 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -90.394 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1423.929658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.929658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.529658 (E_RNA) where: Base-Base interactions energy: -840.738 where: short stacking energy: -368.913 Base-Backbone interact. energy: -1.808 local terms energy: -359.983119 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -104.915 Dist. restrs. and SS energy: -221.400 (S_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: 292 Temperature: 0.950000 Total energy: -1403.279740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.279740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.879740 (E_RNA) where: Base-Base interactions energy: -806.095 where: short stacking energy: -355.106 Base-Backbone interact. energy: -0.286 local terms energy: -375.498778 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -111.471 Dist. restrs. and SS energy: -221.400 (S_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: 292 Temperature: 1.000000 Total energy: -1389.057249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.057249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.457249 (E_RNA) where: Base-Base interactions energy: -820.777 where: short stacking energy: -338.317 Base-Backbone interact. energy: -1.198 local terms energy: -347.482249 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -100.620 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1366.749417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.749417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.349417 (E_RNA) where: Base-Base interactions energy: -810.512 where: short stacking energy: -328.060 Base-Backbone interact. energy: -1.049 local terms energy: -333.788158 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: -93.849 Dist. restrs. and SS energy: -221.400 (S_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: 292 Temperature: 1.100000 Total energy: -1307.374216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.374216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.974216 (E_RNA) where: Base-Base interactions energy: -757.791 where: short stacking energy: -322.744 Base-Backbone interact. energy: -1.459 local terms energy: -326.724588 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -91.346 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1268.333159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.333159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.133159 (E_RNA) where: Base-Base interactions energy: -735.508 where: short stacking energy: -331.403 Base-Backbone interact. energy: -1.304 local terms energy: -308.320624 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: -223.200 (S_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: 292 Temperature: 1.200000 Total energy: -1257.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.129020 (E_RNA) where: Base-Base interactions energy: -724.576 where: short stacking energy: -299.400 Base-Backbone interact. energy: -1.219 local terms energy: -310.334437 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: -221.400 (S_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: 292 Temperature: 1.250000 Total energy: -1215.720184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.720184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.520184 (E_RNA) where: Base-Base interactions energy: -693.342 where: short stacking energy: -289.844 Base-Backbone interact. energy: -0.003 local terms energy: -308.175815 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -93.675 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1145.810536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.810536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.210536 (E_RNA) where: Base-Base interactions energy: -632.274 where: short stacking energy: -264.724 Base-Backbone interact. energy: -0.604 local terms energy: -302.333300 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: -210.600 (S_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: 292 Temperature: 1.350000 Total energy: -1135.751918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.751918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.151918 (E_RNA) where: Base-Base interactions energy: -654.530 where: short stacking energy: -283.457 Base-Backbone interact. energy: -0.183 local terms energy: -270.438218 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: -210.600 (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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1439.196399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.196399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.996399 (E_RNA) where: Base-Base interactions energy: -846.133 where: short stacking energy: -350.096 Base-Backbone interact. energy: -2.267 local terms energy: -367.595597 where: bonds (distance) C4'-P energy: -67.899 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -103.667 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1408.184958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.184958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.584958 (E_RNA) where: Base-Base interactions energy: -817.653 where: short stacking energy: -362.061 Base-Backbone interact. energy: -2.145 local terms energy: -368.786930 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -109.961 Dist. restrs. and SS energy: -219.600 (S_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: 293 Temperature: 1.000000 Total energy: -1399.397701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.397701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.997701 (E_RNA) where: Base-Base interactions energy: -814.296 where: short stacking energy: -355.392 Base-Backbone interact. energy: -2.274 local terms energy: -361.427676 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -102.403 Dist. restrs. and SS energy: -221.400 (S_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: 293 Temperature: 1.050000 Total energy: -1362.272176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.272176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.272176 (E_RNA) where: Base-Base interactions energy: -795.546 where: short stacking energy: -345.640 Base-Backbone interact. energy: -1.587 local terms energy: -349.139872 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -100.965 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1298.440544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.440544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.040544 (E_RNA) where: Base-Base interactions energy: -761.156 where: short stacking energy: -326.098 Base-Backbone interact. energy: -1.048 local terms energy: -314.836325 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1297.570744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.570744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.170744 (E_RNA) where: Base-Base interactions energy: -761.981 where: short stacking energy: -337.184 Base-Backbone interact. energy: -1.265 local terms energy: -312.924704 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -95.757 Dist. restrs. and SS energy: -221.400 (S_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: 293 Temperature: 1.200000 Total energy: -1220.251544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.251544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.051544 (E_RNA) where: Base-Base interactions energy: -707.758 where: short stacking energy: -298.596 Base-Backbone interact. energy: -1.597 local terms energy: -287.697010 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -82.442 Dist. restrs. and SS energy: -223.200 (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: 293 Temperature: 1.250000 Total energy: -1211.733340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.733340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.133340 (E_RNA) where: Base-Base interactions energy: -697.359 where: short stacking energy: -294.838 Base-Backbone interact. energy: -0.764 local terms energy: -294.010224 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: -219.600 (S_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: 293 Temperature: 1.300000 Total energy: -1203.399856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.399856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.999856 (E_RNA) where: Base-Base interactions energy: -682.166 where: short stacking energy: -292.243 Base-Backbone interact. energy: 1.146 local terms energy: -309.979515 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -64.186 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -87.306 Dist. restrs. and SS energy: -212.400 (S_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: 293 Temperature: 1.350000 Total energy: -1156.870230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.870230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.670230 (E_RNA) where: Base-Base interactions energy: -662.804 where: short stacking energy: -279.982 Base-Backbone interact. energy: -3.042 local terms energy: -276.823830 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: -214.200 (S_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: 294 Temperature: 0.900000 Total energy: -1444.527500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.527500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.927500 (E_RNA) where: Base-Base interactions energy: -860.188 where: short stacking energy: -351.827 Base-Backbone interact. energy: -0.873 local terms energy: -363.867262 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -68.741 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1410.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.555727 (E_RNA) where: Base-Base interactions energy: -826.534 where: short stacking energy: -364.863 Base-Backbone interact. energy: -0.042 local terms energy: -365.979001 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -81.330 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -103.836 Dist. restrs. and SS energy: -217.800 (S_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: 294 Temperature: 1.000000 Total energy: -1369.244666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.244666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.644666 (E_RNA) where: Base-Base interactions energy: -813.744 where: short stacking energy: -344.139 Base-Backbone interact. energy: -0.530 local terms energy: -335.370362 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -94.440 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1375.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.200391 (E_RNA) where: Base-Base interactions energy: -802.179 where: short stacking energy: -333.962 Base-Backbone interact. energy: -0.723 local terms energy: -351.298015 where: bonds (distance) C4'-P energy: -62.525 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -102.298 Dist. restrs. and SS energy: -221.400 (S_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: 294 Temperature: 1.100000 Total energy: -1309.757488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.757488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.157488 (E_RNA) where: Base-Base interactions energy: -754.643 where: short stacking energy: -316.223 Base-Backbone interact. energy: -0.759 local terms energy: -334.754824 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -77.292 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: -219.600 (S_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: 294 Temperature: 1.150000 Total energy: -1283.090376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.090376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.490376 (E_RNA) where: Base-Base interactions energy: -744.725 where: short stacking energy: -317.794 Base-Backbone interact. energy: -1.853 local terms energy: -316.912153 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -90.630 Dist. restrs. and SS energy: -219.600 (S_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: 294 Temperature: 1.200000 Total energy: -1235.309011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.309011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.909011 (E_RNA) where: Base-Base interactions energy: -733.266 where: short stacking energy: -303.029 Base-Backbone interact. energy: 0.423 local terms energy: -281.066029 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -87.914 Dist. restrs. and SS energy: -221.400 (S_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: 294 Temperature: 1.250000 Total energy: -1233.295669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.295669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.695669 (E_RNA) where: Base-Base interactions energy: -724.644 where: short stacking energy: -310.380 Base-Backbone interact. energy: -2.019 local terms energy: -287.032858 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -87.691 Dist. restrs. and SS energy: -219.600 (S_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: 294 Temperature: 1.300000 Total energy: -1210.647943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.647943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.247943 (E_RNA) where: Base-Base interactions energy: -686.816 where: short stacking energy: -285.452 Base-Backbone interact. energy: -0.928 local terms energy: -301.503787 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -81.906 Dist. restrs. and SS energy: -221.400 (S_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: 294 Temperature: 1.350000 Total energy: -1111.272458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.272458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.872458 (E_RNA) where: Base-Base interactions energy: -613.562 where: short stacking energy: -246.155 Base-Backbone interact. energy: -0.592 local terms energy: -284.717763 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1439.821736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.821736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.621736 (E_RNA) where: Base-Base interactions energy: -846.850 where: short stacking energy: -362.859 Base-Backbone interact. energy: 0.097 local terms energy: -369.869186 where: bonds (distance) C4'-P energy: -66.172 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -76.135 flat angles P-C4'-P energy: -59.316 tors. eta vs tors. theta energy: -102.535 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1422.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.200697 (E_RNA) where: Base-Base interactions energy: -842.095 where: short stacking energy: -371.842 Base-Backbone interact. energy: -2.351 local terms energy: -356.754776 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -51.806 tors. eta vs tors. theta energy: -108.836 Dist. restrs. and SS energy: -221.400 (S_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: -1385.754033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.754033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.554033 (E_RNA) where: Base-Base interactions energy: -813.851 where: short stacking energy: -346.193 Base-Backbone interact. energy: -2.554 local terms energy: -346.149198 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -95.946 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1348.512540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.512540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.312540 (E_RNA) where: Base-Base interactions energy: -786.600 where: short stacking energy: -347.214 Base-Backbone interact. energy: -0.261 local terms energy: -338.451064 where: bonds (distance) C4'-P energy: -67.372 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -72.646 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -102.362 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1346.753915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.753915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.553915 (E_RNA) where: Base-Base interactions energy: -786.863 where: short stacking energy: -335.834 Base-Backbone interact. energy: -0.693 local terms energy: -335.997596 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -108.560 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1280.562482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.562482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.562482 (E_RNA) where: Base-Base interactions energy: -722.355 where: short stacking energy: -325.266 Base-Backbone interact. energy: -0.756 local terms energy: -341.451535 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -77.199 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -92.920 Dist. restrs. and SS energy: -216.000 (S_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: -1245.672892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.672892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.672892 (E_RNA) where: Base-Base interactions energy: -724.536 where: short stacking energy: -320.634 Base-Backbone interact. energy: -1.687 local terms energy: -303.449928 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -96.348 Dist. restrs. and SS energy: -216.000 (S_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: 295 Temperature: 1.250000 Total energy: -1222.489166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.489166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.089166 (E_RNA) where: Base-Base interactions energy: -694.976 where: short stacking energy: -289.258 Base-Backbone interact. energy: -0.726 local terms energy: -305.387521 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: -221.400 (S_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: 295 Temperature: 1.300000 Total energy: -1182.946743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.946743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.746743 (E_RNA) where: Base-Base interactions energy: -665.659 where: short stacking energy: -285.726 Base-Backbone interact. energy: -1.048 local terms energy: -293.039573 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -83.574 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1093.667487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.667487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.267487 (E_RNA) where: Base-Base interactions energy: -621.461 where: short stacking energy: -260.192 Base-Backbone interact. energy: -1.678 local terms energy: -267.128569 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: -203.400 (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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1418.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.802473 (E_RNA) where: Base-Base interactions energy: -819.212 where: short stacking energy: -360.052 Base-Backbone interact. energy: -1.716 local terms energy: -377.875271 where: bonds (distance) C4'-P energy: -74.908 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -107.711 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1458.427299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.427299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.627299 (E_RNA) where: Base-Base interactions energy: -858.904 where: short stacking energy: -361.916 Base-Backbone interact. energy: -3.540 local terms energy: -378.183349 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -111.445 Dist. restrs. and SS energy: -217.800 (S_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: 296 Temperature: 1.000000 Total energy: -1371.349219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.349219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.149219 (E_RNA) where: Base-Base interactions energy: -790.059 where: short stacking energy: -339.789 Base-Backbone interact. energy: -1.959 local terms energy: -356.131238 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -99.598 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1315.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.713746 (E_RNA) where: Base-Base interactions energy: -740.204 where: short stacking energy: -319.329 Base-Backbone interact. energy: 2.471 local terms energy: -354.980848 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -99.296 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1334.868967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.868967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.868967 (E_RNA) where: Base-Base interactions energy: -783.060 where: short stacking energy: -337.998 Base-Backbone interact. energy: 0.329 local terms energy: -336.137804 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -102.744 Dist. restrs. and SS energy: -216.000 (S_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: 296 Temperature: 1.150000 Total energy: -1309.568026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.568026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.368026 (E_RNA) where: Base-Base interactions energy: -751.774 where: short stacking energy: -321.689 Base-Backbone interact. energy: -2.244 local terms energy: -341.350464 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: -214.200 (S_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: 296 Temperature: 1.200000 Total energy: -1239.943851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.943851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.143851 (E_RNA) where: Base-Base interactions energy: -724.985 where: short stacking energy: -302.914 Base-Backbone interact. energy: -0.205 local terms energy: -296.953295 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: -217.800 (S_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: 296 Temperature: 1.250000 Total energy: -1211.160927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.160927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.160927 (E_RNA) where: Base-Base interactions energy: -688.549 where: short stacking energy: -280.431 Base-Backbone interact. energy: -1.433 local terms energy: -305.178944 where: bonds (distance) C4'-P energy: -64.565 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -88.120 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1184.759360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.759360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.959360 (E_RNA) where: Base-Base interactions energy: -683.644 where: short stacking energy: -278.341 Base-Backbone interact. energy: -0.930 local terms energy: -282.385108 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: -217.800 (S_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: 296 Temperature: 1.350000 Total energy: -1071.414028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.414028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.414028 (E_RNA) where: Base-Base interactions energy: -598.160 where: short stacking energy: -253.618 Base-Backbone interact. energy: -0.822 local terms energy: -265.432027 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: -207.000 (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: 297 Temperature: 0.900000 Total energy: -1425.115458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.115458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.915458 (E_RNA) where: Base-Base interactions energy: -836.262 where: short stacking energy: -356.256 Base-Backbone interact. energy: -2.557 local terms energy: -363.096189 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -71.949 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -106.993 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1438.823721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.223721 (E_RNA) where: Base-Base interactions energy: -852.809 where: short stacking energy: -379.141 Base-Backbone interact. energy: -2.704 local terms energy: -363.710727 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -110.841 Dist. restrs. and SS energy: -219.600 (S_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: 297 Temperature: 1.000000 Total energy: -1371.105131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.105131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.905131 (E_RNA) where: Base-Base interactions energy: -785.522 where: short stacking energy: -343.159 Base-Backbone interact. energy: -0.177 local terms energy: -362.206918 where: bonds (distance) C4'-P energy: -67.629 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -74.507 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -97.833 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1352.285625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.285625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.085625 (E_RNA) where: Base-Base interactions energy: -769.819 where: short stacking energy: -330.840 Base-Backbone interact. energy: -1.135 local terms energy: -358.131706 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -106.300 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1311.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.271837 (E_RNA) where: Base-Base interactions energy: -746.678 where: short stacking energy: -310.435 Base-Backbone interact. energy: -0.064 local terms energy: -348.529472 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -100.225 Dist. restrs. and SS energy: -216.000 (S_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: 297 Temperature: 1.150000 Total energy: -1313.531160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.531160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.131160 (E_RNA) where: Base-Base interactions energy: -765.148 where: short stacking energy: -335.771 Base-Backbone interact. energy: -1.421 local terms energy: -325.562431 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -102.570 Dist. restrs. and SS energy: -221.400 (S_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: 297 Temperature: 1.200000 Total energy: -1225.866958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.866958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.266958 (E_RNA) where: Base-Base interactions energy: -704.621 where: short stacking energy: -289.756 Base-Backbone interact. energy: -0.652 local terms energy: -309.994612 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -84.184 Dist. restrs. and SS energy: -210.600 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1188.647983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.647983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.447983 (E_RNA) where: Base-Base interactions energy: -683.373 where: short stacking energy: -291.501 Base-Backbone interact. energy: -1.750 local terms energy: -289.325681 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1175.950244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.950244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.350244 (E_RNA) where: Base-Base interactions energy: -664.055 where: short stacking energy: -284.211 Base-Backbone interact. energy: -0.694 local terms energy: -291.600812 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -80.367 Dist. restrs. and SS energy: -219.600 (S_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: 297 Temperature: 1.350000 Total energy: -1081.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.582706 (E_RNA) where: Base-Base interactions energy: -607.339 where: short stacking energy: -257.682 Base-Backbone interact. energy: -1.344 local terms energy: -272.900647 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1454.923511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.923511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.523511 (E_RNA) where: Base-Base interactions energy: -849.372 where: short stacking energy: -368.302 Base-Backbone interact. energy: -3.867 local terms energy: -380.284087 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -110.461 Dist. restrs. and SS energy: -221.400 (S_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: 298 Temperature: 0.950000 Total energy: -1422.374379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.374379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.174379 (E_RNA) where: Base-Base interactions energy: -830.408 where: short stacking energy: -351.531 Base-Backbone interact. energy: -0.884 local terms energy: -367.882057 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: -223.200 (S_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: 298 Temperature: 1.000000 Total energy: -1373.213780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.213780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.013780 (E_RNA) where: Base-Base interactions energy: -792.696 where: short stacking energy: -347.638 Base-Backbone interact. energy: -0.882 local terms energy: -356.436424 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -96.127 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1337.789918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.789918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.389918 (E_RNA) where: Base-Base interactions energy: -767.940 where: short stacking energy: -329.134 Base-Backbone interact. energy: -3.457 local terms energy: -344.993120 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -96.155 Dist. restrs. and SS energy: -221.400 (S_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: 298 Temperature: 1.100000 Total energy: -1312.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.559527 (E_RNA) where: Base-Base interactions energy: -778.615 where: short stacking energy: -330.263 Base-Backbone interact. energy: -0.249 local terms energy: -310.695454 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -92.490 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1286.783941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.783941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.383941 (E_RNA) where: Base-Base interactions energy: -742.702 where: short stacking energy: -316.898 Base-Backbone interact. energy: -1.276 local terms energy: -321.405467 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -76.663 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -96.029 Dist. restrs. and SS energy: -221.400 (S_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: 298 Temperature: 1.200000 Total energy: -1226.152838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.152838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.152838 (E_RNA) where: Base-Base interactions energy: -711.573 where: short stacking energy: -309.366 Base-Backbone interact. energy: -1.472 local terms energy: -297.108389 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -83.551 Dist. restrs. and SS energy: -216.000 (S_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: 298 Temperature: 1.250000 Total energy: -1163.829973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.829973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.829973 (E_RNA) where: Base-Base interactions energy: -662.168 where: short stacking energy: -278.958 Base-Backbone interact. energy: -1.383 local terms energy: -284.279488 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1177.708436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.708436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.708436 (E_RNA) where: Base-Base interactions energy: -666.920 where: short stacking energy: -278.592 Base-Backbone interact. energy: -0.691 local terms energy: -294.098021 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: -216.000 (S_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: 298 Temperature: 1.350000 Total energy: -1068.769243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.769243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.569243 (E_RNA) where: Base-Base interactions energy: -617.407 where: short stacking energy: -257.694 Base-Backbone interact. energy: 0.007 local terms energy: -246.169636 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: -205.200 (S_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: 299 Temperature: 0.900000 Total energy: -1467.066639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.066639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.866639 (E_RNA) where: Base-Base interactions energy: -863.275 where: short stacking energy: -377.137 Base-Backbone interact. energy: -7.096 local terms energy: -373.496281 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -115.103 Dist. restrs. and SS energy: -223.200 (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: 299 Temperature: 0.950000 Total energy: -1390.554405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.554405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.954405 (E_RNA) where: Base-Base interactions energy: -817.040 where: short stacking energy: -356.286 Base-Backbone interact. energy: -1.744 local terms energy: -352.170598 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -71.974 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -104.068 Dist. restrs. and SS energy: -219.600 (S_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: 299 Temperature: 1.000000 Total energy: -1398.868425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.868425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.468425 (E_RNA) where: Base-Base interactions energy: -812.418 where: short stacking energy: -333.946 Base-Backbone interact. energy: -1.479 local terms energy: -363.571307 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -106.551 Dist. restrs. and SS energy: -221.400 (S_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: 299 Temperature: 1.050000 Total energy: -1340.439835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.439835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.039835 (E_RNA) where: Base-Base interactions energy: -768.537 where: short stacking energy: -319.979 Base-Backbone interact. energy: -2.969 local terms energy: -347.534018 where: bonds (distance) C4'-P energy: -59.294 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -56.764 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: -221.400 (S_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: 299 Temperature: 1.100000 Total energy: -1299.523088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.523088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.923088 (E_RNA) where: Base-Base interactions energy: -759.438 where: short stacking energy: -306.062 Base-Backbone interact. energy: -0.916 local terms energy: -319.569627 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -91.323 Dist. restrs. and SS energy: -219.600 (S_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: 299 Temperature: 1.150000 Total energy: -1272.678973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.678973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.478973 (E_RNA) where: Base-Base interactions energy: -751.144 where: short stacking energy: -322.644 Base-Backbone interact. energy: -0.801 local terms energy: -306.534504 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -92.907 Dist. restrs. and SS energy: -214.200 (S_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: 299 Temperature: 1.200000 Total energy: -1227.878115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.078115 (E_RNA) where: Base-Base interactions energy: -705.770 where: short stacking energy: -295.530 Base-Backbone interact. energy: -1.162 local terms energy: -303.145826 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -88.139 Dist. restrs. and SS energy: -217.800 (S_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: 299 Temperature: 1.250000 Total energy: -1202.804410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.804410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.404410 (E_RNA) where: Base-Base interactions energy: -694.226 where: short stacking energy: -296.091 Base-Backbone interact. energy: -1.635 local terms energy: -294.543376 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -85.564 Dist. restrs. and SS energy: -212.400 (S_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: 299 Temperature: 1.300000 Total energy: -1192.600309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.600309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.800309 (E_RNA) where: Base-Base interactions energy: -666.672 where: short stacking energy: -276.755 Base-Backbone interact. energy: -0.321 local terms energy: -307.807725 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -71.898 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: -217.800 (S_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: 299 Temperature: 1.350000 Total energy: -1095.043065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.043065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.843065 (E_RNA) where: Base-Base interactions energy: -616.471 where: short stacking energy: -259.038 Base-Backbone interact. energy: -2.057 local terms energy: -271.314485 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: -205.200 (S_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: 300 Temperature: 0.900000 Total energy: -1458.916599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.916599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.316599 (E_RNA) where: Base-Base interactions energy: -872.555 where: short stacking energy: -366.600 Base-Backbone interact. energy: -2.981 local terms energy: -363.780227 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -109.112 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1409.227678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.227678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.627678 (E_RNA) where: Base-Base interactions energy: -819.943 where: short stacking energy: -363.673 Base-Backbone interact. energy: 0.586 local terms energy: -370.270664 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -104.298 Dist. restrs. and SS energy: -219.600 (S_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: 300 Temperature: 1.000000 Total energy: -1394.426751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.426751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.226751 (E_RNA) where: Base-Base interactions energy: -806.075 where: short stacking energy: -345.167 Base-Backbone interact. energy: -2.896 local terms energy: -362.255791 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -66.506 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -113.314 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1365.950797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.950797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.550797 (E_RNA) where: Base-Base interactions energy: -813.423 where: short stacking energy: -335.876 Base-Backbone interact. energy: -1.903 local terms energy: -329.224394 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: -221.400 (S_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: 300 Temperature: 1.100000 Total energy: -1292.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.584397 (E_RNA) where: Base-Base interactions energy: -749.712 where: short stacking energy: -330.321 Base-Backbone interact. energy: -1.356 local terms energy: -320.516997 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -65.698 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1277.335708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.335708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.535708 (E_RNA) where: Base-Base interactions energy: -760.550 where: short stacking energy: -317.910 Base-Backbone interact. energy: -1.344 local terms energy: -297.640989 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -87.425 Dist. restrs. and SS energy: -217.800 (S_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: 300 Temperature: 1.200000 Total energy: -1212.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.974275 (E_RNA) where: Base-Base interactions energy: -701.781 where: short stacking energy: -294.783 Base-Backbone interact. energy: -0.387 local terms energy: -295.806436 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1197.194546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.194546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.394546 (E_RNA) where: Base-Base interactions energy: -700.827 where: short stacking energy: -289.721 Base-Backbone interact. energy: -1.098 local terms energy: -277.469750 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: -217.800 (S_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: 300 Temperature: 1.300000 Total energy: -1176.637298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.637298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.037298 (E_RNA) where: Base-Base interactions energy: -666.541 where: short stacking energy: -276.650 Base-Backbone interact. energy: -0.632 local terms energy: -289.863521 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -219.600 (S_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: 300 Temperature: 1.350000 Total energy: -1083.270900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.270900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.270900 (E_RNA) where: Base-Base interactions energy: -614.884 where: short stacking energy: -275.746 Base-Backbone interact. energy: -1.528 local terms energy: -268.858085 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: -198.000 (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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1470.688918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.688918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.488918 (E_RNA) where: Base-Base interactions energy: -854.723 where: short stacking energy: -365.453 Base-Backbone interact. energy: -3.858 local terms energy: -388.907807 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -83.822 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -114.981 Dist. restrs. and SS energy: -223.200 (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: 301 Temperature: 0.950000 Total energy: -1397.376697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.376697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.976697 (E_RNA) where: Base-Base interactions energy: -824.382 where: short stacking energy: -358.938 Base-Backbone interact. energy: -2.458 local terms energy: -349.136126 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -106.878 Dist. restrs. and SS energy: -221.400 (S_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: 301 Temperature: 1.000000 Total energy: -1393.959550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.959550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.359550 (E_RNA) where: Base-Base interactions energy: -799.157 where: short stacking energy: -350.639 Base-Backbone interact. energy: -1.644 local terms energy: -373.558806 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -108.180 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1358.819654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.219654 (E_RNA) where: Base-Base interactions energy: -813.779 where: short stacking energy: -349.702 Base-Backbone interact. energy: -4.056 local terms energy: -321.384223 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -72.876 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -97.530 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1284.744698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.744698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.944698 (E_RNA) where: Base-Base interactions energy: -733.453 where: short stacking energy: -326.148 Base-Backbone interact. energy: -2.077 local terms energy: -331.414580 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -91.772 Dist. restrs. and SS energy: -217.800 (S_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: 301 Temperature: 1.150000 Total energy: -1288.398253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.398253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.398253 (E_RNA) where: Base-Base interactions energy: -743.210 where: short stacking energy: -328.396 Base-Backbone interact. energy: -0.696 local terms energy: -328.492412 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: -216.000 (S_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: 301 Temperature: 1.200000 Total energy: -1237.913136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.913136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.113136 (E_RNA) where: Base-Base interactions energy: -723.923 where: short stacking energy: -298.557 Base-Backbone interact. energy: -0.390 local terms energy: -295.800693 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -91.244 Dist. restrs. and SS energy: -217.800 (S_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: 301 Temperature: 1.250000 Total energy: -1153.228461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.228461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.628461 (E_RNA) where: Base-Base interactions energy: -663.171 where: short stacking energy: -266.044 Base-Backbone interact. energy: -0.484 local terms energy: -269.973425 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: -219.600 (S_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: 301 Temperature: 1.300000 Total energy: -1168.668519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.668519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.868519 (E_RNA) where: Base-Base interactions energy: -656.088 where: short stacking energy: -270.927 Base-Backbone interact. energy: -0.526 local terms energy: -294.254875 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -83.739 Dist. restrs. and SS energy: -217.800 (S_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: 301 Temperature: 1.350000 Total energy: -1107.817571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.817571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.817571 (E_RNA) where: Base-Base interactions energy: -636.088 where: short stacking energy: -267.749 Base-Backbone interact. energy: 1.003 local terms energy: -265.733263 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1470.994412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.994412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.594412 (E_RNA) where: Base-Base interactions energy: -874.271 where: short stacking energy: -385.329 Base-Backbone interact. energy: -3.249 local terms energy: -372.075016 where: bonds (distance) C4'-P energy: -71.291 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -106.270 Dist. restrs. and SS energy: -221.400 (S_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: 302 Temperature: 0.950000 Total energy: -1390.477565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.477565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.077565 (E_RNA) where: Base-Base interactions energy: -834.218 where: short stacking energy: -347.471 Base-Backbone interact. energy: -3.030 local terms energy: -331.829815 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -99.678 Dist. restrs. and SS energy: -221.400 (S_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: 302 Temperature: 1.000000 Total energy: -1390.361618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.361618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.961618 (E_RNA) where: Base-Base interactions energy: -812.050 where: short stacking energy: -347.773 Base-Backbone interact. energy: -0.166 local terms energy: -356.745636 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -82.095 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -101.642 Dist. restrs. and SS energy: -221.400 (S_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: 302 Temperature: 1.050000 Total energy: -1323.204439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.204439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.804439 (E_RNA) where: Base-Base interactions energy: -789.112 where: short stacking energy: -327.630 Base-Backbone interact. energy: -0.892 local terms energy: -311.801091 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: -221.400 (S_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: 302 Temperature: 1.100000 Total energy: -1293.565913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.565913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.365913 (E_RNA) where: Base-Base interactions energy: -743.282 where: short stacking energy: -318.286 Base-Backbone interact. energy: -2.120 local terms energy: -324.964117 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -91.098 Dist. restrs. and SS energy: -223.200 (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: 302 Temperature: 1.150000 Total energy: -1268.720930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.720930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.520930 (E_RNA) where: Base-Base interactions energy: -724.878 where: short stacking energy: -299.788 Base-Backbone interact. energy: -0.703 local terms energy: -319.940024 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: -223.200 (S_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: 302 Temperature: 1.200000 Total energy: -1241.417446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.417446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.617446 (E_RNA) where: Base-Base interactions energy: -726.310 where: short stacking energy: -292.790 Base-Backbone interact. energy: -0.850 local terms energy: -296.457171 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -79.893 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: -217.800 (S_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: 302 Temperature: 1.250000 Total energy: -1206.750144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.750144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.350144 (E_RNA) where: Base-Base interactions energy: -700.081 where: short stacking energy: -283.906 Base-Backbone interact. energy: -1.786 local terms energy: -283.483064 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: -221.400 (S_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: 302 Temperature: 1.300000 Total energy: -1193.484043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.484043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.884043 (E_RNA) where: Base-Base interactions energy: -680.550 where: short stacking energy: -277.185 Base-Backbone interact. energy: 0.210 local terms energy: -293.543293 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: -219.600 (S_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: 302 Temperature: 1.350000 Total energy: -1090.249504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.249504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.049504 (E_RNA) where: Base-Base interactions energy: -636.424 where: short stacking energy: -274.333 Base-Backbone interact. energy: -0.706 local terms energy: -247.919238 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: -205.200 (S_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: 303 Temperature: 0.900000 Total energy: -1480.720450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.720450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.520450 (E_RNA) where: Base-Base interactions energy: -869.959 where: short stacking energy: -372.970 Base-Backbone interact. energy: -3.710 local terms energy: -383.851302 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -115.889 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1387.969616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.969616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.569616 (E_RNA) where: Base-Base interactions energy: -810.080 where: short stacking energy: -352.751 Base-Backbone interact. energy: 0.674 local terms energy: -357.163691 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -101.150 Dist. restrs. and SS energy: -221.400 (S_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: 303 Temperature: 1.000000 Total energy: -1376.703108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.703108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.103108 (E_RNA) where: Base-Base interactions energy: -811.653 where: short stacking energy: -340.466 Base-Backbone interact. energy: -1.967 local terms energy: -343.483739 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -92.454 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1318.037923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.037923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.837923 (E_RNA) where: Base-Base interactions energy: -759.501 where: short stacking energy: -330.228 Base-Backbone interact. energy: 0.162 local terms energy: -335.499378 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -71.193 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1293.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.655828 (E_RNA) where: Base-Base interactions energy: -747.673 where: short stacking energy: -313.580 Base-Backbone interact. energy: -2.512 local terms energy: -323.471115 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: -219.600 (S_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: 303 Temperature: 1.150000 Total energy: -1242.385112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.385112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.585112 (E_RNA) where: Base-Base interactions energy: -699.999 where: short stacking energy: -293.725 Base-Backbone interact. energy: 2.269 local terms energy: -326.854978 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: -217.800 (S_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: 303 Temperature: 1.200000 Total energy: -1236.053981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.053981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.453981 (E_RNA) where: Base-Base interactions energy: -705.427 where: short stacking energy: -293.603 Base-Backbone interact. energy: -1.213 local terms energy: -309.813213 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1241.169305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.569305 (E_RNA) where: Base-Base interactions energy: -709.536 where: short stacking energy: -297.561 Base-Backbone interact. energy: -1.422 local terms energy: -310.611666 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -92.537 Dist. restrs. and SS energy: -219.600 (S_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: 303 Temperature: 1.300000 Total energy: -1155.076237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.076237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.276237 (E_RNA) where: Base-Base interactions energy: -651.809 where: short stacking energy: -258.970 Base-Backbone interact. energy: 0.997 local terms energy: -286.464846 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: -217.800 (S_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: 303 Temperature: 1.350000 Total energy: -1097.371925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.171925 (E_RNA) where: Base-Base interactions energy: -640.068 where: short stacking energy: -275.894 Base-Backbone interact. energy: -0.814 local terms energy: -260.289951 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: -196.200 (S_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: 304 Temperature: 0.900000 Total energy: -1474.591186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.591186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.191186 (E_RNA) where: Base-Base interactions energy: -878.591 where: short stacking energy: -379.424 Base-Backbone interact. energy: -2.897 local terms energy: -371.703037 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -113.693 Dist. restrs. and SS energy: -221.400 (S_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: 304 Temperature: 0.950000 Total energy: -1399.805666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.805666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.605666 (E_RNA) where: Base-Base interactions energy: -804.708 where: short stacking energy: -357.131 Base-Backbone interact. energy: -1.020 local terms energy: -370.877869 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: -223.200 (S_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: 304 Temperature: 1.000000 Total energy: -1388.187629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.187629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.387629 (E_RNA) where: Base-Base interactions energy: -810.384 where: short stacking energy: -346.601 Base-Backbone interact. energy: -1.786 local terms energy: -358.217249 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -105.007 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1339.002293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.002293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.402293 (E_RNA) where: Base-Base interactions energy: -785.610 where: short stacking energy: -327.960 Base-Backbone interact. energy: -1.679 local terms energy: -332.112514 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1295.491846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.491846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.891846 (E_RNA) where: Base-Base interactions energy: -751.894 where: short stacking energy: -319.851 Base-Backbone interact. energy: -1.354 local terms energy: -322.644141 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -219.600 (S_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: 304 Temperature: 1.150000 Total energy: -1243.228418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.228418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.628418 (E_RNA) where: Base-Base interactions energy: -704.245 where: short stacking energy: -303.772 Base-Backbone interact. energy: -2.973 local terms energy: -316.410675 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: -219.600 (S_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: 304 Temperature: 1.200000 Total energy: -1278.752321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.752321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.752321 (E_RNA) where: Base-Base interactions energy: -737.957 where: short stacking energy: -311.641 Base-Backbone interact. energy: 2.054 local terms energy: -326.849274 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -95.715 Dist. restrs. and SS energy: -216.000 (S_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: 304 Temperature: 1.250000 Total energy: -1209.961373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.361373 (E_RNA) where: Base-Base interactions energy: -696.826 where: short stacking energy: -290.014 Base-Backbone interact. energy: -0.354 local terms energy: -302.180623 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -68.418 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -82.384 Dist. restrs. and SS energy: -210.600 (S_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: 304 Temperature: 1.300000 Total energy: -1187.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.670288 (E_RNA) where: Base-Base interactions energy: -684.015 where: short stacking energy: -288.081 Base-Backbone interact. energy: 1.192 local terms energy: -286.847223 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: -217.800 (S_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: -1086.553862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.553862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.153862 (E_RNA) where: Base-Base interactions energy: -629.279 where: short stacking energy: -249.730 Base-Backbone interact. energy: -0.112 local terms energy: -253.762190 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: -203.400 (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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1486.091935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.091935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.891935 (E_RNA) where: Base-Base interactions energy: -883.778 where: short stacking energy: -379.600 Base-Backbone interact. energy: -1.591 local terms energy: -377.522474 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -76.117 flat angles P-C4'-P energy: -56.327 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: -223.200 (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: 305 Temperature: 0.950000 Total energy: -1415.194283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.194283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.994283 (E_RNA) where: Base-Base interactions energy: -834.272 where: short stacking energy: -365.562 Base-Backbone interact. energy: -2.792 local terms energy: -354.930435 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -103.914 Dist. restrs. and SS energy: -223.200 (S_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: 305 Temperature: 1.000000 Total energy: -1377.161445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.161445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.761445 (E_RNA) where: Base-Base interactions energy: -802.414 where: short stacking energy: -345.997 Base-Backbone interact. energy: -0.367 local terms energy: -352.979897 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -73.665 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -105.611 Dist. restrs. and SS energy: -221.400 (S_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: 305 Temperature: 1.050000 Total energy: -1357.208119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.208119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.008119 (E_RNA) where: Base-Base interactions energy: -803.691 where: short stacking energy: -355.482 Base-Backbone interact. energy: -2.562 local terms energy: -327.754778 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -102.094 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1298.797634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.797634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.397634 (E_RNA) where: Base-Base interactions energy: -755.104 where: short stacking energy: -310.534 Base-Backbone interact. energy: -1.213 local terms energy: -321.080515 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -97.791 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1238.250163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.250163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.450163 (E_RNA) where: Base-Base interactions energy: -698.554 where: short stacking energy: -287.592 Base-Backbone interact. energy: -1.226 local terms energy: -320.670359 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: -217.800 (S_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: 305 Temperature: 1.200000 Total energy: -1277.584341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.584341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.784341 (E_RNA) where: Base-Base interactions energy: -736.976 where: short stacking energy: -317.909 Base-Backbone interact. energy: -1.069 local terms energy: -321.739702 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: -217.800 (S_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: 305 Temperature: 1.250000 Total energy: -1207.032069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.032069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.232069 (E_RNA) where: Base-Base interactions energy: -689.940 where: short stacking energy: -280.796 Base-Backbone interact. energy: -1.022 local terms energy: -298.269691 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -89.326 Dist. restrs. and SS energy: -217.800 (S_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: -1176.563673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.563673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.763673 (E_RNA) where: Base-Base interactions energy: -681.408 where: short stacking energy: -281.083 Base-Backbone interact. energy: 3.648 local terms energy: -290.003090 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: -208.800 (S_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: -1099.520194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.520194 (E_RNA) where: Base-Base interactions energy: -629.997 where: short stacking energy: -265.120 Base-Backbone interact. energy: 0.318 local terms energy: -262.841511 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: -207.000 (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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1478.212145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.212145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.812145 (E_RNA) where: Base-Base interactions energy: -879.018 where: short stacking energy: -377.505 Base-Backbone interact. energy: 2.520 local terms energy: -380.314190 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -72.145 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -111.814 Dist. restrs. and SS energy: -221.400 (S_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: -1397.599320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.599320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.199320 (E_RNA) where: Base-Base interactions energy: -824.360 where: short stacking energy: -354.244 Base-Backbone interact. energy: -2.342 local terms energy: -349.497113 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -100.612 Dist. restrs. and SS energy: -221.400 (S_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: 306 Temperature: 1.000000 Total energy: -1371.195144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.195144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.195144 (E_RNA) where: Base-Base interactions energy: -821.057 where: short stacking energy: -339.868 Base-Backbone interact. energy: -0.458 local terms energy: -333.679349 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -76.394 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -100.805 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1342.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.526004 (E_RNA) where: Base-Base interactions energy: -773.936 where: short stacking energy: -327.920 Base-Backbone interact. energy: 0.070 local terms energy: -347.659700 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -93.075 Dist. restrs. and SS energy: -221.400 (S_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: 306 Temperature: 1.100000 Total energy: -1312.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.203748 (E_RNA) where: Base-Base interactions energy: -757.204 where: short stacking energy: -314.587 Base-Backbone interact. energy: -2.064 local terms energy: -329.936374 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: -223.200 (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: 306 Temperature: 1.150000 Total energy: -1303.183277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.183277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.783277 (E_RNA) where: Base-Base interactions energy: -756.029 where: short stacking energy: -322.704 Base-Backbone interact. energy: -0.342 local terms energy: -325.412157 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -94.342 Dist. restrs. and SS energy: -221.400 (S_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: 306 Temperature: 1.200000 Total energy: -1251.888960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.888960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.088960 (E_RNA) where: Base-Base interactions energy: -713.457 where: short stacking energy: -306.981 Base-Backbone interact. energy: -1.098 local terms energy: -319.533336 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -62.056 flat angles C4'-P-C4' energy: -67.971 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -94.182 Dist. restrs. and SS energy: -217.800 (S_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: 306 Temperature: 1.250000 Total energy: -1206.265015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.265015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.665015 (E_RNA) where: Base-Base interactions energy: -673.982 where: short stacking energy: -271.418 Base-Backbone interact. energy: 1.239 local terms energy: -313.921222 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -79.191 Dist. restrs. and SS energy: -219.600 (S_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: 306 Temperature: 1.300000 Total energy: -1085.871631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.871631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.671631 (E_RNA) where: Base-Base interactions energy: -615.553 where: short stacking energy: -258.706 Base-Backbone interact. energy: -1.603 local terms energy: -263.515555 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: -205.200 (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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1114.234611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.234611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.834611 (E_RNA) where: Base-Base interactions energy: -631.129 where: short stacking energy: -258.947 Base-Backbone interact. energy: 0.688 local terms energy: -271.393679 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1476.221835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.221835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.821835 (E_RNA) where: Base-Base interactions energy: -873.563 where: short stacking energy: -376.191 Base-Backbone interact. energy: -2.473 local terms energy: -378.785459 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -76.949 flat angles P-C4'-P energy: -57.709 tors. eta vs tors. theta energy: -112.191 Dist. restrs. and SS energy: -221.400 (S_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: 307 Temperature: 0.950000 Total energy: -1421.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.464562 (E_RNA) where: Base-Base interactions energy: -841.407 where: short stacking energy: -359.614 Base-Backbone interact. energy: -0.875 local terms energy: -356.181746 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -80.872 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -102.505 Dist. restrs. and SS energy: -223.200 (S_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: 307 Temperature: 1.000000 Total energy: -1389.038521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.038521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.638521 (E_RNA) where: Base-Base interactions energy: -806.698 where: short stacking energy: -353.548 Base-Backbone interact. energy: 1.846 local terms energy: -362.786863 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -110.057 Dist. restrs. and SS energy: -221.400 (S_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: 307 Temperature: 1.050000 Total energy: -1343.881204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.881204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.681204 (E_RNA) where: Base-Base interactions energy: -783.964 where: short stacking energy: -344.946 Base-Backbone interact. energy: -0.219 local terms energy: -336.498825 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -100.739 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1334.489208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.489208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.889208 (E_RNA) where: Base-Base interactions energy: -770.599 where: short stacking energy: -341.186 Base-Backbone interact. energy: -2.461 local terms energy: -341.829653 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -97.115 Dist. restrs. and SS energy: -219.600 (S_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: 307 Temperature: 1.150000 Total energy: -1261.955160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.955160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.955160 (E_RNA) where: Base-Base interactions energy: -711.723 where: short stacking energy: -302.805 Base-Backbone interact. energy: -1.579 local terms energy: -332.652776 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -89.553 Dist. restrs. and SS energy: -216.000 (S_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: 307 Temperature: 1.200000 Total energy: -1255.939506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.939506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.139506 (E_RNA) where: Base-Base interactions energy: -742.533 where: short stacking energy: -314.729 Base-Backbone interact. energy: -1.737 local terms energy: -293.869362 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: -217.800 (S_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: 307 Temperature: 1.250000 Total energy: -1191.513611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.513611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.513611 (E_RNA) where: Base-Base interactions energy: -670.555 where: short stacking energy: -295.873 Base-Backbone interact. energy: 2.228 local terms energy: -307.187125 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -77.178 Dist. restrs. and SS energy: -216.000 (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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1115.841213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.841213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.041213 (E_RNA) where: Base-Base interactions energy: -632.892 where: short stacking energy: -268.542 Base-Backbone interact. energy: -1.343 local terms energy: -272.806430 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: -208.800 (S_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: 307 Temperature: 1.350000 Total energy: -1126.985528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.985528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.985528 (E_RNA) where: Base-Base interactions energy: -631.398 where: short stacking energy: -249.258 Base-Backbone interact. energy: 1.239 local terms energy: -280.826065 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1470.189578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.189578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.789578 (E_RNA) where: Base-Base interactions energy: -861.937 where: short stacking energy: -367.593 Base-Backbone interact. energy: -1.425 local terms energy: -385.427166 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -79.621 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -110.825 Dist. restrs. and SS energy: -221.400 (S_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: 308 Temperature: 0.950000 Total energy: -1406.423714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.423714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.823714 (E_RNA) where: Base-Base interactions energy: -827.150 where: short stacking energy: -348.944 Base-Backbone interact. energy: -2.489 local terms energy: -357.184950 where: bonds (distance) C4'-P energy: -63.065 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -81.020 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -102.933 Dist. restrs. and SS energy: -219.600 (S_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: 308 Temperature: 1.000000 Total energy: -1393.005451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.005451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.405451 (E_RNA) where: Base-Base interactions energy: -819.726 where: short stacking energy: -364.322 Base-Backbone interact. energy: -0.348 local terms energy: -353.331511 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -73.162 flat angles P-C4'-P energy: -48.375 tors. eta vs tors. theta energy: -102.630 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1352.585208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.585208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.385208 (E_RNA) where: Base-Base interactions energy: -785.692 where: short stacking energy: -325.902 Base-Backbone interact. energy: -1.607 local terms energy: -342.086637 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -95.532 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1336.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.064963 (E_RNA) where: Base-Base interactions energy: -789.019 where: short stacking energy: -337.464 Base-Backbone interact. energy: -1.627 local terms energy: -329.418022 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -104.164 Dist. restrs. and SS energy: -216.000 (S_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: 308 Temperature: 1.150000 Total energy: -1275.349584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.349584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.949584 (E_RNA) where: Base-Base interactions energy: -729.999 where: short stacking energy: -310.314 Base-Backbone interact. energy: -0.305 local terms energy: -323.644926 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -92.985 Dist. restrs. and SS energy: -221.400 (S_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: 308 Temperature: 1.200000 Total energy: -1243.020982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.020982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.420982 (E_RNA) where: Base-Base interactions energy: -697.300 where: short stacking energy: -302.608 Base-Backbone interact. energy: -1.790 local terms energy: -333.330366 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: -210.600 (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: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1186.751127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.751127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.551127 (E_RNA) where: Base-Base interactions energy: -675.907 where: short stacking energy: -275.663 Base-Backbone interact. energy: 0.010 local terms energy: -287.653390 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1176.795643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.795643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.795643 (E_RNA) where: Base-Base interactions energy: -678.658 where: short stacking energy: -288.028 Base-Backbone interact. energy: -0.937 local terms energy: -281.200741 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: -216.000 (S_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: 308 Temperature: 1.350000 Total energy: -1120.138605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.138605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.338605 (E_RNA) where: Base-Base interactions energy: -606.537 where: short stacking energy: -243.440 Base-Backbone interact. energy: -1.664 local terms energy: -312.137773 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -84.108 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1476.593385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.593385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.193385 (E_RNA) where: Base-Base interactions energy: -861.281 where: short stacking energy: -373.443 Base-Backbone interact. energy: -2.727 local terms energy: -391.184568 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -81.537 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: -221.400 (S_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: 309 Temperature: 0.950000 Total energy: -1393.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.675191 (E_RNA) where: Base-Base interactions energy: -815.945 where: short stacking energy: -360.232 Base-Backbone interact. energy: 1.064 local terms energy: -355.794024 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -73.651 flat angles P-C4'-P energy: -56.770 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: -223.200 (S_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: 309 Temperature: 1.000000 Total energy: -1382.020483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.020483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.420483 (E_RNA) where: Base-Base interactions energy: -817.581 where: short stacking energy: -335.478 Base-Backbone interact. energy: -1.635 local terms energy: -343.205366 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -101.780 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1387.968305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.968305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.568305 (E_RNA) where: Base-Base interactions energy: -802.678 where: short stacking energy: -356.504 Base-Backbone interact. energy: -2.352 local terms energy: -361.538848 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -104.170 Dist. restrs. and SS energy: -221.400 (S_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: -1315.709190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.709190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.109190 (E_RNA) where: Base-Base interactions energy: -765.623 where: short stacking energy: -312.435 Base-Backbone interact. energy: -1.959 local terms energy: -328.527207 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: -219.600 (S_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: 309 Temperature: 1.150000 Total energy: -1256.700963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.700963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.900963 (E_RNA) where: Base-Base interactions energy: -724.545 where: short stacking energy: -314.265 Base-Backbone interact. energy: -1.604 local terms energy: -312.751846 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -93.137 Dist. restrs. and SS energy: -217.800 (S_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: 309 Temperature: 1.200000 Total energy: -1214.964472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.964472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.364472 (E_RNA) where: Base-Base interactions energy: -687.269 where: short stacking energy: -282.609 Base-Backbone interact. energy: -1.791 local terms energy: -306.303930 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1189.265592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.265592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.465592 (E_RNA) where: Base-Base interactions energy: -675.365 where: short stacking energy: -299.661 Base-Backbone interact. energy: 3.928 local terms energy: -300.028724 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: -217.800 (S_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: 309 Temperature: 1.300000 Total energy: -1193.996923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.996923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.996923 (E_RNA) where: Base-Base interactions energy: -701.388 where: short stacking energy: -286.609 Base-Backbone interact. energy: -0.182 local terms energy: -276.426690 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -216.000 (S_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: 309 Temperature: 1.350000 Total energy: -1073.708366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.908366 (E_RNA) where: Base-Base interactions energy: -618.158 where: short stacking energy: -244.659 Base-Backbone interact. energy: 0.454 local terms energy: -256.203740 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1466.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.395833 (E_RNA) where: Base-Base interactions energy: -866.756 where: short stacking energy: -365.593 Base-Backbone interact. energy: -4.105 local terms energy: -372.535157 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -112.229 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1413.778209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.778209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.578209 (E_RNA) where: Base-Base interactions energy: -837.796 where: short stacking energy: -355.769 Base-Backbone interact. energy: -2.996 local terms energy: -349.786321 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -97.608 Dist. restrs. and SS energy: -223.200 (S_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: 310 Temperature: 1.000000 Total energy: -1380.781559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.781559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.581559 (E_RNA) where: Base-Base interactions energy: -809.000 where: short stacking energy: -345.545 Base-Backbone interact. energy: -2.746 local terms energy: -345.835751 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -109.549 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1376.702181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.702181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.102181 (E_RNA) where: Base-Base interactions energy: -796.516 where: short stacking energy: -337.715 Base-Backbone interact. energy: -3.538 local terms energy: -357.048948 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -102.566 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1311.568621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.568621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.368621 (E_RNA) where: Base-Base interactions energy: -751.458 where: short stacking energy: -326.865 Base-Backbone interact. energy: -2.862 local terms energy: -334.048794 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: -223.200 (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: 310 Temperature: 1.150000 Total energy: -1256.360692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.360692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.960692 (E_RNA) where: Base-Base interactions energy: -699.579 where: short stacking energy: -311.485 Base-Backbone interact. energy: -1.178 local terms energy: -334.203211 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: -221.400 (S_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: 310 Temperature: 1.200000 Total energy: -1226.723172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.723172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.523172 (E_RNA) where: Base-Base interactions energy: -697.410 where: short stacking energy: -293.430 Base-Backbone interact. energy: -2.182 local terms energy: -303.931216 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1219.100435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.100435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.500435 (E_RNA) where: Base-Base interactions energy: -704.242 where: short stacking energy: -296.491 Base-Backbone interact. energy: -0.924 local terms energy: -294.334564 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -88.258 Dist. restrs. and SS energy: -219.600 (S_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: -1189.439558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.439558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.239558 (E_RNA) where: Base-Base interactions energy: -680.418 where: short stacking energy: -280.766 Base-Backbone interact. energy: -1.370 local terms energy: -293.451447 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1122.778244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.578244 (E_RNA) where: Base-Base interactions energy: -636.103 where: short stacking energy: -257.828 Base-Backbone interact. energy: -3.649 local terms energy: -277.825811 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: -205.200 (S_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: 311 Temperature: 0.900000 Total energy: -1469.574637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.574637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.174637 (E_RNA) where: Base-Base interactions energy: -875.785 where: short stacking energy: -356.304 Base-Backbone interact. energy: -1.401 local terms energy: -370.989130 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -110.479 Dist. restrs. and SS energy: -221.400 (S_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: -1421.207867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.207867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.607867 (E_RNA) where: Base-Base interactions energy: -829.753 where: short stacking energy: -358.328 Base-Backbone interact. energy: -1.786 local terms energy: -370.068428 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: -219.600 (S_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: 311 Temperature: 1.000000 Total energy: -1392.229951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.229951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.429951 (E_RNA) where: Base-Base interactions energy: -811.338 where: short stacking energy: -360.879 Base-Backbone interact. energy: -1.737 local terms energy: -361.355057 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -107.281 Dist. restrs. and SS energy: -217.800 (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: 311 Temperature: 1.050000 Total energy: -1367.073116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.073116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.473116 (E_RNA) where: Base-Base interactions energy: -799.435 where: short stacking energy: -334.971 Base-Backbone interact. energy: -2.062 local terms energy: -345.976088 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -97.687 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1311.346783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.346783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.146783 (E_RNA) where: Base-Base interactions energy: -750.941 where: short stacking energy: -322.910 Base-Backbone interact. energy: -1.841 local terms energy: -335.365459 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -97.544 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1251.505627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.505627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.905627 (E_RNA) where: Base-Base interactions energy: -713.695 where: short stacking energy: -311.331 Base-Backbone interact. energy: 0.560 local terms energy: -318.770862 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -77.611 Dist. restrs. and SS energy: -219.600 (S_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: 311 Temperature: 1.200000 Total energy: -1247.987680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.987680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.987680 (E_RNA) where: Base-Base interactions energy: -728.194 where: short stacking energy: -306.974 Base-Backbone interact. energy: -1.211 local terms energy: -302.582778 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: -216.000 (S_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: -1197.350294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.350294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.350294 (E_RNA) where: Base-Base interactions energy: -701.006 where: short stacking energy: -287.672 Base-Backbone interact. energy: -1.748 local terms energy: -278.596225 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -83.731 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1192.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.164372 (E_RNA) where: Base-Base interactions energy: -694.430 where: short stacking energy: -287.416 Base-Backbone interact. energy: -2.489 local terms energy: -283.245799 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -94.349 Dist. restrs. and SS energy: -212.400 (S_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: -1083.199680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.199680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.999680 (E_RNA) where: Base-Base interactions energy: -606.141 where: short stacking energy: -259.242 Base-Backbone interact. energy: -0.658 local terms energy: -271.200515 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: -205.200 (S_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: 312 Temperature: 0.900000 Total energy: -1473.000162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.000162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.800162 (E_RNA) where: Base-Base interactions energy: -880.604 where: short stacking energy: -376.083 Base-Backbone interact. energy: -0.786 local terms energy: -368.409928 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -112.086 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1403.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.925782 (E_RNA) where: Base-Base interactions energy: -823.042 where: short stacking energy: -357.184 Base-Backbone interact. energy: -1.339 local terms energy: -355.545606 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -105.694 Dist. restrs. and SS energy: -223.200 (S_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: 312 Temperature: 1.000000 Total energy: -1396.871236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.871236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.271236 (E_RNA) where: Base-Base interactions energy: -825.441 where: short stacking energy: -362.740 Base-Backbone interact. energy: -1.269 local terms energy: -350.560614 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -106.171 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1372.067435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.067435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.467435 (E_RNA) where: Base-Base interactions energy: -791.260 where: short stacking energy: -352.317 Base-Backbone interact. energy: -0.498 local terms energy: -360.709215 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -105.228 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1318.177422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.177422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.777422 (E_RNA) where: Base-Base interactions energy: -753.088 where: short stacking energy: -340.276 Base-Backbone interact. energy: -1.280 local terms energy: -342.408828 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -77.691 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1229.038783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.038783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.438783 (E_RNA) where: Base-Base interactions energy: -715.529 where: short stacking energy: -293.696 Base-Backbone interact. energy: -1.017 local terms energy: -292.893160 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -219.600 (S_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: 312 Temperature: 1.200000 Total energy: -1261.974980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.974980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.374980 (E_RNA) where: Base-Base interactions energy: -721.757 where: short stacking energy: -298.156 Base-Backbone interact. energy: -1.187 local terms energy: -319.431304 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -85.779 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1238.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.764953 (E_RNA) where: Base-Base interactions energy: -714.730 where: short stacking energy: -308.895 Base-Backbone interact. energy: -0.745 local terms energy: -301.289994 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -88.568 Dist. restrs. and SS energy: -221.400 (S_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: 312 Temperature: 1.300000 Total energy: -1163.951029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.951029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.351029 (E_RNA) where: Base-Base interactions energy: -668.119 where: short stacking energy: -287.286 Base-Backbone interact. energy: -1.055 local terms energy: -275.176881 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -74.260 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: -219.600 (S_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: 312 Temperature: 1.350000 Total energy: -1098.977322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.977322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.777322 (E_RNA) where: Base-Base interactions energy: -638.152 where: short stacking energy: -265.798 Base-Backbone interact. energy: 1.368 local terms energy: -256.992916 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: -205.200 (S_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: 313 Temperature: 0.900000 Total energy: -1487.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.401246 (E_RNA) where: Base-Base interactions energy: -876.811 where: short stacking energy: -363.027 Base-Backbone interact. energy: -3.405 local terms energy: -386.185204 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -109.489 Dist. restrs. and SS energy: -221.400 (S_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: 313 Temperature: 0.950000 Total energy: -1419.322070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.322070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.922070 (E_RNA) where: Base-Base interactions energy: -811.619 where: short stacking energy: -358.838 Base-Backbone interact. energy: -0.461 local terms energy: -385.841535 where: bonds (distance) C4'-P energy: -62.363 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: -221.400 (S_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: 313 Temperature: 1.000000 Total energy: -1388.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.076444 (E_RNA) where: Base-Base interactions energy: -812.457 where: short stacking energy: -356.400 Base-Backbone interact. energy: -1.424 local terms energy: -355.195686 where: bonds (distance) C4'-P energy: -68.165 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -100.231 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1357.650566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.650566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.850566 (E_RNA) where: Base-Base interactions energy: -794.300 where: short stacking energy: -360.174 Base-Backbone interact. energy: -0.229 local terms energy: -345.321358 where: bonds (distance) C4'-P energy: -61.268 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -102.933 Dist. restrs. and SS energy: -217.800 (S_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: 313 Temperature: 1.100000 Total energy: -1314.230782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.230782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.430782 (E_RNA) where: Base-Base interactions energy: -751.357 where: short stacking energy: -331.754 Base-Backbone interact. energy: -0.402 local terms energy: -344.671977 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -94.194 Dist. restrs. and SS energy: -217.800 (S_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: 313 Temperature: 1.150000 Total energy: -1284.109308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.109308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.509308 (E_RNA) where: Base-Base interactions energy: -740.440 where: short stacking energy: -329.163 Base-Backbone interact. energy: -1.574 local terms energy: -322.494903 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -100.627 Dist. restrs. and SS energy: -219.600 (S_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: 313 Temperature: 1.200000 Total energy: -1234.090685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.090685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.090685 (E_RNA) where: Base-Base interactions energy: -702.242 where: short stacking energy: -302.242 Base-Backbone interact. energy: -0.176 local terms energy: -315.671825 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -73.639 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -87.303 Dist. restrs. and SS energy: -216.000 (S_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: 313 Temperature: 1.250000 Total energy: -1219.118162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.118162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.718162 (E_RNA) where: Base-Base interactions energy: -683.329 where: short stacking energy: -300.479 Base-Backbone interact. energy: -0.705 local terms energy: -313.684069 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: -221.400 (S_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: 313 Temperature: 1.300000 Total energy: -1171.731742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.731742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.531742 (E_RNA) where: Base-Base interactions energy: -650.736 where: short stacking energy: -275.696 Base-Backbone interact. energy: -0.765 local terms energy: -297.030711 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1083.295029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.295029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.495029 (E_RNA) where: Base-Base interactions energy: -616.173 where: short stacking energy: -256.685 Base-Backbone interact. energy: 5.345 local terms energy: -272.667520 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: -199.800 (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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1480.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.833065 (E_RNA) where: Base-Base interactions energy: -891.359 where: short stacking energy: -362.275 Base-Backbone interact. energy: -2.508 local terms energy: -364.965563 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -67.281 flat angles C4'-P-C4' energy: -70.988 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: -221.400 (S_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: 314 Temperature: 0.950000 Total energy: -1413.818454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.818454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.418454 (E_RNA) where: Base-Base interactions energy: -829.985 where: short stacking energy: -341.948 Base-Backbone interact. energy: 0.174 local terms energy: -362.606600 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -105.000 Dist. restrs. and SS energy: -221.400 (S_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: 314 Temperature: 1.000000 Total energy: -1392.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.131018 (E_RNA) where: Base-Base interactions energy: -804.041 where: short stacking energy: -350.886 Base-Backbone interact. energy: -2.563 local terms energy: -362.527032 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -105.655 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1353.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.922976 (E_RNA) where: Base-Base interactions energy: -785.842 where: short stacking energy: -338.148 Base-Backbone interact. energy: -2.036 local terms energy: -348.044710 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -96.161 Dist. restrs. and SS energy: -217.800 (S_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: 314 Temperature: 1.100000 Total energy: -1307.407454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.407454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.207454 (E_RNA) where: Base-Base interactions energy: -771.247 where: short stacking energy: -329.074 Base-Backbone interact. energy: 0.832 local terms energy: -322.793327 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1267.209789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.209789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.409789 (E_RNA) where: Base-Base interactions energy: -741.185 where: short stacking energy: -308.368 Base-Backbone interact. energy: -0.690 local terms energy: -307.534073 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: -217.800 (S_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: 314 Temperature: 1.200000 Total energy: -1223.687322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.687322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.887322 (E_RNA) where: Base-Base interactions energy: -692.780 where: short stacking energy: -288.814 Base-Backbone interact. energy: -0.624 local terms energy: -312.483105 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: -217.800 (S_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: 314 Temperature: 1.250000 Total energy: -1228.019795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.019795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.019795 (E_RNA) where: Base-Base interactions energy: -696.992 where: short stacking energy: -300.549 Base-Backbone interact. energy: -0.172 local terms energy: -314.855934 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1152.462363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.462363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.862363 (E_RNA) where: Base-Base interactions energy: -644.330 where: short stacking energy: -265.258 Base-Backbone interact. energy: 0.333 local terms energy: -288.864483 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: -219.600 (S_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: 314 Temperature: 1.350000 Total energy: -1113.337332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.337332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.537332 (E_RNA) where: Base-Base interactions energy: -640.735 where: short stacking energy: -260.092 Base-Backbone interact. energy: -1.959 local terms energy: -252.842878 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1477.698217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.498217 (E_RNA) where: Base-Base interactions energy: -870.732 where: short stacking energy: -375.605 Base-Backbone interact. energy: -2.384 local terms energy: -381.382346 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -66.142 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -60.993 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1408.771694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.771694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.571694 (E_RNA) where: Base-Base interactions energy: -827.729 where: short stacking energy: -359.765 Base-Backbone interact. energy: -2.753 local terms energy: -355.089561 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -112.574 Dist. restrs. and SS energy: -223.200 (S_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: 315 Temperature: 1.000000 Total energy: -1425.696014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.696014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.296014 (E_RNA) where: Base-Base interactions energy: -821.213 where: short stacking energy: -354.638 Base-Backbone interact. energy: -0.555 local terms energy: -382.528221 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -82.240 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -108.786 Dist. restrs. and SS energy: -221.400 (S_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: 315 Temperature: 1.050000 Total energy: -1366.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.495575 (E_RNA) where: Base-Base interactions energy: -792.963 where: short stacking energy: -327.831 Base-Backbone interact. energy: -1.242 local terms energy: -349.290248 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -94.852 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1307.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.526076 (E_RNA) where: Base-Base interactions energy: -760.611 where: short stacking energy: -318.511 Base-Backbone interact. energy: 0.106 local terms energy: -327.020870 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -96.983 Dist. restrs. and SS energy: -219.600 (S_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: 315 Temperature: 1.150000 Total energy: -1275.368424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.368424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.368424 (E_RNA) where: Base-Base interactions energy: -743.072 where: short stacking energy: -316.939 Base-Backbone interact. energy: -1.142 local terms energy: -315.154557 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -73.436 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: -216.000 (S_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: -1219.518561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.518561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.918561 (E_RNA) where: Base-Base interactions energy: -688.995 where: short stacking energy: -293.870 Base-Backbone interact. energy: -0.496 local terms energy: -310.428122 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1179.439688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.439688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.839688 (E_RNA) where: Base-Base interactions energy: -663.321 where: short stacking energy: -282.471 Base-Backbone interact. energy: 2.429 local terms energy: -298.947568 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -73.879 Dist. restrs. and SS energy: -219.600 (S_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: 315 Temperature: 1.300000 Total energy: -1156.596483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.596483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.396483 (E_RNA) where: Base-Base interactions energy: -654.841 where: short stacking energy: -261.570 Base-Backbone interact. energy: 1.199 local terms energy: -288.755109 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1146.075524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.075524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.275524 (E_RNA) where: Base-Base interactions energy: -644.489 where: short stacking energy: -266.454 Base-Backbone interact. energy: -0.015 local terms energy: -283.771145 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1478.186206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.186206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.986206 (E_RNA) where: Base-Base interactions energy: -885.769 where: short stacking energy: -362.447 Base-Backbone interact. energy: -0.683 local terms energy: -368.534586 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -105.433 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1410.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.373944 (E_RNA) where: Base-Base interactions energy: -806.125 where: short stacking energy: -364.124 Base-Backbone interact. energy: -4.245 local terms energy: -377.003765 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -109.941 Dist. restrs. and SS energy: -223.200 (S_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: 316 Temperature: 1.000000 Total energy: -1391.102021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.102021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.902021 (E_RNA) where: Base-Base interactions energy: -791.023 where: short stacking energy: -346.892 Base-Backbone interact. energy: -1.571 local terms energy: -375.307495 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -81.220 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -106.129 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1351.712847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.712847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.112847 (E_RNA) where: Base-Base interactions energy: -784.325 where: short stacking energy: -316.816 Base-Backbone interact. energy: -0.588 local terms energy: -347.200261 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1332.820851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.820851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.420851 (E_RNA) where: Base-Base interactions energy: -769.377 where: short stacking energy: -347.211 Base-Backbone interact. energy: -0.123 local terms energy: -341.920878 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -101.115 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1274.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.346852 (E_RNA) where: Base-Base interactions energy: -738.125 where: short stacking energy: -314.906 Base-Backbone interact. energy: 0.126 local terms energy: -318.347696 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -92.440 Dist. restrs. and SS energy: -217.800 (S_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: -1238.082839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.082839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.482839 (E_RNA) where: Base-Base interactions energy: -711.558 where: short stacking energy: -318.186 Base-Backbone interact. energy: -1.142 local terms energy: -305.783504 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -89.138 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1220.449212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.449212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.849212 (E_RNA) where: Base-Base interactions energy: -708.604 where: short stacking energy: -300.436 Base-Backbone interact. energy: 2.994 local terms energy: -295.239298 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -89.291 Dist. restrs. and SS energy: -219.600 (S_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: -1166.591862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.591862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.791862 (E_RNA) where: Base-Base interactions energy: -666.501 where: short stacking energy: -279.217 Base-Backbone interact. energy: -0.453 local terms energy: -281.838642 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: -217.800 (S_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: 316 Temperature: 1.350000 Total energy: -1132.488811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.488811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.888811 (E_RNA) where: Base-Base interactions energy: -639.232 where: short stacking energy: -272.357 Base-Backbone interact. energy: 1.979 local terms energy: -275.636326 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -84.427 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1470.949164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.349164 (E_RNA) where: Base-Base interactions energy: -887.525 where: short stacking energy: -376.643 Base-Backbone interact. energy: -3.636 local terms energy: -360.187775 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -106.138 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1396.963256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.963256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.163256 (E_RNA) where: Base-Base interactions energy: -815.701 where: short stacking energy: -343.175 Base-Backbone interact. energy: -3.481 local terms energy: -359.981045 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -103.507 Dist. restrs. and SS energy: -217.800 (S_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: -1398.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.709647 (E_RNA) where: Base-Base interactions energy: -818.241 where: short stacking energy: -356.671 Base-Backbone interact. energy: -1.515 local terms energy: -356.953680 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -58.284 tors. eta vs tors. theta energy: -106.525 Dist. restrs. and SS energy: -221.400 (S_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: 317 Temperature: 1.050000 Total energy: -1351.741308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.741308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.141308 (E_RNA) where: Base-Base interactions energy: -782.440 where: short stacking energy: -337.544 Base-Backbone interact. energy: -2.802 local terms energy: -346.899536 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -105.062 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1321.400497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.400497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.000497 (E_RNA) where: Base-Base interactions energy: -770.039 where: short stacking energy: -318.457 Base-Backbone interact. energy: -1.998 local terms energy: -327.963684 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -71.832 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -92.322 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1271.229806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.229806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.229806 (E_RNA) where: Base-Base interactions energy: -719.411 where: short stacking energy: -293.179 Base-Backbone interact. energy: 2.060 local terms energy: -337.878892 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -66.892 flat angles C4'-P-C4' energy: -73.564 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -82.976 Dist. restrs. and SS energy: -216.000 (S_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: 317 Temperature: 1.200000 Total energy: -1232.149127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.149127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.349127 (E_RNA) where: Base-Base interactions energy: -696.216 where: short stacking energy: -306.557 Base-Backbone interact. energy: 0.289 local terms energy: -318.421745 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: -217.800 (S_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: 317 Temperature: 1.250000 Total energy: -1218.882697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.882697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.282697 (E_RNA) where: Base-Base interactions energy: -706.047 where: short stacking energy: -289.663 Base-Backbone interact. energy: 0.032 local terms energy: -293.268187 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -85.878 Dist. restrs. and SS energy: -219.600 (S_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: 317 Temperature: 1.300000 Total energy: -1147.869169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.869169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.269169 (E_RNA) where: Base-Base interactions energy: -653.146 where: short stacking energy: -262.164 Base-Backbone interact. energy: 0.313 local terms energy: -275.436486 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -219.600 (S_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: 317 Temperature: 1.350000 Total energy: -1113.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.348286 (E_RNA) where: Base-Base interactions energy: -635.366 where: short stacking energy: -276.104 Base-Backbone interact. energy: -1.621 local terms energy: -266.360642 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -210.600 (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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1432.167208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.167208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.967208 (E_RNA) where: Base-Base interactions energy: -824.528 where: short stacking energy: -348.336 Base-Backbone interact. energy: -1.758 local terms energy: -382.681476 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -103.449 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1445.756396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.756396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.556396 (E_RNA) where: Base-Base interactions energy: -862.148 where: short stacking energy: -375.104 Base-Backbone interact. energy: -1.973 local terms energy: -358.435968 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -103.329 Dist. restrs. and SS energy: -223.200 (S_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: -1400.289239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.289239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.889239 (E_RNA) where: Base-Base interactions energy: -814.747 where: short stacking energy: -355.666 Base-Backbone interact. energy: -2.347 local terms energy: -361.795364 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -102.173 Dist. restrs. and SS energy: -221.400 (S_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: 318 Temperature: 1.050000 Total energy: -1336.019029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.019029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.819029 (E_RNA) where: Base-Base interactions energy: -770.121 where: short stacking energy: -330.835 Base-Backbone interact. energy: -1.483 local terms energy: -341.214723 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1331.892439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.892439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.492439 (E_RNA) where: Base-Base interactions energy: -802.588 where: short stacking energy: -336.344 Base-Backbone interact. energy: -1.898 local terms energy: -306.006710 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1260.451665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.451665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.651665 (E_RNA) where: Base-Base interactions energy: -719.924 where: short stacking energy: -307.447 Base-Backbone interact. energy: -1.305 local terms energy: -321.422102 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -91.527 Dist. restrs. and SS energy: -217.800 (S_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: 318 Temperature: 1.200000 Total energy: -1260.659204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.659204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.059204 (E_RNA) where: Base-Base interactions energy: -709.151 where: short stacking energy: -291.415 Base-Backbone interact. energy: -1.861 local terms energy: -330.047957 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1181.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.058408 (E_RNA) where: Base-Base interactions energy: -659.398 where: short stacking energy: -276.417 Base-Backbone interact. energy: -0.586 local terms energy: -300.073429 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -66.438 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: -221.400 (S_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: 318 Temperature: 1.300000 Total energy: -1148.200406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.200406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.200406 (E_RNA) where: Base-Base interactions energy: -638.020 where: short stacking energy: -258.215 Base-Backbone interact. energy: -1.467 local terms energy: -292.713761 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: -216.000 (S_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: 318 Temperature: 1.350000 Total energy: -1142.046687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.046687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.446687 (E_RNA) where: Base-Base interactions energy: -647.933 where: short stacking energy: -262.540 Base-Backbone interact. energy: 1.790 local terms energy: -285.303089 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: -210.600 (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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1440.812110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.812110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.212110 (E_RNA) where: Base-Base interactions energy: -842.560 where: short stacking energy: -366.842 Base-Backbone interact. energy: -1.580 local terms energy: -377.072746 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -59.976 tors. eta vs tors. theta energy: -114.712 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1435.599917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.599917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.199917 (E_RNA) where: Base-Base interactions energy: -844.976 where: short stacking energy: -362.670 Base-Backbone interact. energy: -0.620 local terms energy: -368.604480 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -78.579 flat angles C4'-P-C4' energy: -70.588 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -105.158 Dist. restrs. and SS energy: -221.400 (S_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: 319 Temperature: 1.000000 Total energy: -1391.543120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.543120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.143120 (E_RNA) where: Base-Base interactions energy: -811.189 where: short stacking energy: -340.669 Base-Backbone interact. energy: -3.411 local terms energy: -355.542436 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -102.796 Dist. restrs. and SS energy: -221.400 (S_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: -1360.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.376156 (E_RNA) where: Base-Base interactions energy: -800.639 where: short stacking energy: -333.202 Base-Backbone interact. energy: -3.255 local terms energy: -335.482293 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -102.551 Dist. restrs. and SS energy: -221.400 (S_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: 319 Temperature: 1.100000 Total energy: -1300.961273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.961273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.561273 (E_RNA) where: Base-Base interactions energy: -756.077 where: short stacking energy: -316.430 Base-Backbone interact. energy: -1.056 local terms energy: -322.428003 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -72.511 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -91.116 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1288.944361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.944361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.544361 (E_RNA) where: Base-Base interactions energy: -741.570 where: short stacking energy: -314.884 Base-Backbone interact. energy: 0.203 local terms energy: -326.177529 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -90.679 Dist. restrs. and SS energy: -221.400 (S_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: 319 Temperature: 1.200000 Total energy: -1235.503504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.503504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.703504 (E_RNA) where: Base-Base interactions energy: -700.091 where: short stacking energy: -288.842 Base-Backbone interact. energy: 0.345 local terms energy: -317.956921 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -81.679 Dist. restrs. and SS energy: -217.800 (S_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: 319 Temperature: 1.250000 Total energy: -1196.056757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.856757 (E_RNA) where: Base-Base interactions energy: -682.923 where: short stacking energy: -285.484 Base-Backbone interact. energy: -0.344 local terms energy: -298.589744 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1174.977721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.977721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.977721 (E_RNA) where: Base-Base interactions energy: -673.842 where: short stacking energy: -293.073 Base-Backbone interact. energy: -2.027 local terms energy: -283.109191 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: -216.000 (S_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: 319 Temperature: 1.350000 Total energy: -1130.936385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.936385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.136385 (E_RNA) where: Base-Base interactions energy: -650.478 where: short stacking energy: -272.499 Base-Backbone interact. energy: -1.552 local terms energy: -261.105879 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1441.813293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.813293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.613293 (E_RNA) where: Base-Base interactions energy: -826.589 where: short stacking energy: -365.521 Base-Backbone interact. energy: -2.321 local terms energy: -389.703887 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -107.132 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1411.421041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.421041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.221041 (E_RNA) where: Base-Base interactions energy: -819.330 where: short stacking energy: -349.527 Base-Backbone interact. energy: -1.050 local terms energy: -367.841691 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -103.751 Dist. restrs. and SS energy: -223.200 (S_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: 320 Temperature: 1.000000 Total energy: -1394.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.635917 (E_RNA) where: Base-Base interactions energy: -816.542 where: short stacking energy: -350.116 Base-Backbone interact. energy: -1.888 local terms energy: -360.206100 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -79.187 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -102.419 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1370.326940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.326940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.526940 (E_RNA) where: Base-Base interactions energy: -804.603 where: short stacking energy: -346.371 Base-Backbone interact. energy: -0.652 local terms energy: -347.272189 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -102.724 Dist. restrs. and SS energy: -217.800 (S_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: -1316.729239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.729239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.129239 (E_RNA) where: Base-Base interactions energy: -753.875 where: short stacking energy: -323.008 Base-Backbone interact. energy: -0.575 local terms energy: -342.678810 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: -219.600 (S_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: 320 Temperature: 1.150000 Total energy: -1266.714258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.714258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.114258 (E_RNA) where: Base-Base interactions energy: -729.132 where: short stacking energy: -313.471 Base-Backbone interact. energy: -1.845 local terms energy: -316.138013 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -83.914 Dist. restrs. and SS energy: -219.600 (S_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: 320 Temperature: 1.200000 Total energy: -1260.071703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.071703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.471703 (E_RNA) where: Base-Base interactions energy: -744.896 where: short stacking energy: -321.760 Base-Backbone interact. energy: -1.874 local terms energy: -293.701739 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -85.135 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1199.265510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.265510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.065510 (E_RNA) where: Base-Base interactions energy: -689.939 where: short stacking energy: -300.828 Base-Backbone interact. energy: -0.691 local terms energy: -294.434887 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -93.642 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1213.631497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.431497 (E_RNA) where: Base-Base interactions energy: -708.970 where: short stacking energy: -298.851 Base-Backbone interact. energy: 0.254 local terms energy: -290.715957 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -93.672 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1132.094600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.094600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.694600 (E_RNA) where: Base-Base interactions energy: -620.880 where: short stacking energy: -249.400 Base-Backbone interact. energy: -0.552 local terms energy: -298.263140 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1466.471513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.471513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.271513 (E_RNA) where: Base-Base interactions energy: -850.803 where: short stacking energy: -384.196 Base-Backbone interact. energy: -0.870 local terms energy: -391.598214 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -78.952 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -116.343 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1400.200903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.200903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.800903 (E_RNA) where: Base-Base interactions energy: -814.497 where: short stacking energy: -352.123 Base-Backbone interact. energy: -2.249 local terms energy: -362.055271 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -71.545 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: -221.400 (S_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: 321 Temperature: 1.000000 Total energy: -1384.977568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.977568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.377568 (E_RNA) where: Base-Base interactions energy: -812.426 where: short stacking energy: -328.555 Base-Backbone interact. energy: 0.585 local terms energy: -353.536354 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -104.651 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1368.365464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.365464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.765464 (E_RNA) where: Base-Base interactions energy: -780.555 where: short stacking energy: -333.040 Base-Backbone interact. energy: -0.718 local terms energy: -367.492234 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -103.495 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1303.026830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.026830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.826830 (E_RNA) where: Base-Base interactions energy: -759.104 where: short stacking energy: -332.104 Base-Backbone interact. energy: -0.309 local terms energy: -329.413664 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: -214.200 (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: 321 Temperature: 1.150000 Total energy: -1254.754060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.754060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.754060 (E_RNA) where: Base-Base interactions energy: -722.117 where: short stacking energy: -301.881 Base-Backbone interact. energy: -1.044 local terms energy: -315.592871 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -83.969 Dist. restrs. and SS energy: -216.000 (S_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: 321 Temperature: 1.200000 Total energy: -1215.018007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.018007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.418007 (E_RNA) where: Base-Base interactions energy: -684.282 where: short stacking energy: -283.892 Base-Backbone interact. energy: -0.890 local terms energy: -310.245728 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1214.377299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.377299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.577299 (E_RNA) where: Base-Base interactions energy: -698.510 where: short stacking energy: -287.564 Base-Backbone interact. energy: -0.294 local terms energy: -297.773708 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: -217.800 (S_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: 321 Temperature: 1.300000 Total energy: -1178.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.862303 (E_RNA) where: Base-Base interactions energy: -674.903 where: short stacking energy: -285.633 Base-Backbone interact. energy: -1.327 local terms energy: -282.631864 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -76.662 Dist. restrs. and SS energy: -219.600 (S_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: 321 Temperature: 1.350000 Total energy: -1155.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.790469 (E_RNA) where: Base-Base interactions energy: -672.266 where: short stacking energy: -274.950 Base-Backbone interact. energy: -1.182 local terms energy: -262.343129 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1452.162187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.162187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.562187 (E_RNA) where: Base-Base interactions energy: -849.406 where: short stacking energy: -380.028 Base-Backbone interact. energy: -2.264 local terms energy: -380.892311 where: bonds (distance) C4'-P energy: -76.917 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -111.585 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1416.817972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.817972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.617972 (E_RNA) where: Base-Base interactions energy: -822.297 where: short stacking energy: -348.000 Base-Backbone interact. energy: -1.536 local terms energy: -369.784946 where: bonds (distance) C4'-P energy: -69.253 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -107.078 Dist. restrs. and SS energy: -223.200 (S_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: 322 Temperature: 1.000000 Total energy: -1379.017168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.017168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.817168 (E_RNA) where: Base-Base interactions energy: -792.783 where: short stacking energy: -342.445 Base-Backbone interact. energy: -2.119 local terms energy: -360.914634 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -77.291 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -103.102 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1349.259832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.259832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.859832 (E_RNA) where: Base-Base interactions energy: -780.438 where: short stacking energy: -337.143 Base-Backbone interact. energy: 0.598 local terms energy: -348.020336 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -103.729 Dist. restrs. and SS energy: -221.400 (S_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: -1293.329017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.329017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.729017 (E_RNA) where: Base-Base interactions energy: -737.259 where: short stacking energy: -308.312 Base-Backbone interact. energy: -1.823 local terms energy: -334.646504 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -91.099 Dist. restrs. and SS energy: -219.600 (S_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: 322 Temperature: 1.150000 Total energy: -1248.040151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.040151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.440151 (E_RNA) where: Base-Base interactions energy: -715.509 where: short stacking energy: -313.245 Base-Backbone interact. energy: -2.382 local terms energy: -310.549058 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -91.836 Dist. restrs. and SS energy: -219.600 (S_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: 322 Temperature: 1.200000 Total energy: -1240.570174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.570174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.770174 (E_RNA) where: Base-Base interactions energy: -711.804 where: short stacking energy: -308.449 Base-Backbone interact. energy: -1.211 local terms energy: -309.755303 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -92.824 Dist. restrs. and SS energy: -217.800 (S_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: 322 Temperature: 1.250000 Total energy: -1205.805493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.805493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.405493 (E_RNA) where: Base-Base interactions energy: -682.839 where: short stacking energy: -278.258 Base-Backbone interact. energy: 0.448 local terms energy: -302.014298 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: -221.400 (S_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: 322 Temperature: 1.300000 Total energy: -1202.654638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.654638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.054638 (E_RNA) where: Base-Base interactions energy: -706.568 where: short stacking energy: -293.850 Base-Backbone interact. energy: 0.561 local terms energy: -295.047371 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -88.660 Dist. restrs. and SS energy: -201.600 (S_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: 322 Temperature: 1.350000 Total energy: -1182.992011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.992011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.192011 (E_RNA) where: Base-Base interactions energy: -700.944 where: short stacking energy: -291.962 Base-Backbone interact. energy: 0.149 local terms energy: -264.397199 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1451.431832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.431832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.031832 (E_RNA) where: Base-Base interactions energy: -848.028 where: short stacking energy: -378.549 Base-Backbone interact. energy: -2.910 local terms energy: -379.093675 where: bonds (distance) C4'-P energy: -75.028 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -106.771 Dist. restrs. and SS energy: -221.400 (S_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: 323 Temperature: 0.950000 Total energy: -1418.442599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.442599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.242599 (E_RNA) where: Base-Base interactions energy: -826.334 where: short stacking energy: -350.897 Base-Backbone interact. energy: -3.048 local terms energy: -365.860558 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: -223.200 (S_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: 323 Temperature: 1.000000 Total energy: -1369.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.823162 (E_RNA) where: Base-Base interactions energy: -800.384 where: short stacking energy: -341.819 Base-Backbone interact. energy: -3.929 local terms energy: -341.510682 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -106.703 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1362.368456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.368456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.968456 (E_RNA) where: Base-Base interactions energy: -793.777 where: short stacking energy: -329.323 Base-Backbone interact. energy: -0.533 local terms energy: -346.657854 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -74.861 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -99.954 Dist. restrs. and SS energy: -221.400 (S_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: 323 Temperature: 1.100000 Total energy: -1294.638800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.638800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.838800 (E_RNA) where: Base-Base interactions energy: -755.944 where: short stacking energy: -319.661 Base-Backbone interact. energy: 6.026 local terms energy: -326.920467 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -84.066 Dist. restrs. and SS energy: -217.800 (S_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: 323 Temperature: 1.150000 Total energy: -1273.758298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.758298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.358298 (E_RNA) where: Base-Base interactions energy: -730.170 where: short stacking energy: -308.054 Base-Backbone interact. energy: -0.044 local terms energy: -322.144436 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: -221.400 (S_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: 323 Temperature: 1.200000 Total energy: -1243.059255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.059255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.659255 (E_RNA) where: Base-Base interactions energy: -716.613 where: short stacking energy: -300.278 Base-Backbone interact. energy: -2.309 local terms energy: -302.737012 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -81.907 Dist. restrs. and SS energy: -221.400 (S_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: 323 Temperature: 1.250000 Total energy: -1168.859803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.859803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.059803 (E_RNA) where: Base-Base interactions energy: -674.599 where: short stacking energy: -274.623 Base-Backbone interact. energy: -1.637 local terms energy: -274.823933 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -217.800 (S_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: -1185.073910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.073910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.473910 (E_RNA) where: Base-Base interactions energy: -669.473 where: short stacking energy: -273.481 Base-Backbone interact. energy: -1.233 local terms energy: -294.767444 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: -219.600 (S_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: 323 Temperature: 1.350000 Total energy: -1134.374835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.374835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.774835 (E_RNA) where: Base-Base interactions energy: -646.215 where: short stacking energy: -258.348 Base-Backbone interact. energy: -1.155 local terms energy: -267.405019 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1440.209668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.209668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.809668 (E_RNA) where: Base-Base interactions energy: -832.242 where: short stacking energy: -372.312 Base-Backbone interact. energy: -1.955 local terms energy: -384.612436 where: bonds (distance) C4'-P energy: -69.341 bonds (distance) P-C4' energy: -75.181 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -115.502 Dist. restrs. and SS energy: -221.400 (S_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: 324 Temperature: 0.950000 Total energy: -1407.166838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.166838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.566838 (E_RNA) where: Base-Base interactions energy: -813.609 where: short stacking energy: -345.009 Base-Backbone interact. energy: -1.203 local terms energy: -372.755339 where: bonds (distance) C4'-P energy: -69.161 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -104.391 Dist. restrs. and SS energy: -219.600 (S_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: 324 Temperature: 1.000000 Total energy: -1371.519420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.519420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.119420 (E_RNA) where: Base-Base interactions energy: -813.791 where: short stacking energy: -340.894 Base-Backbone interact. energy: 0.087 local terms energy: -336.415589 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -94.573 Dist. restrs. and SS energy: -221.400 (S_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: 324 Temperature: 1.050000 Total energy: -1352.366828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.366828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.166828 (E_RNA) where: Base-Base interactions energy: -782.857 where: short stacking energy: -326.108 Base-Backbone interact. energy: -1.454 local terms energy: -344.856482 where: bonds (distance) C4'-P energy: -70.504 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -75.244 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -102.985 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1283.821367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.821367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.021367 (E_RNA) where: Base-Base interactions energy: -718.494 where: short stacking energy: -314.842 Base-Backbone interact. energy: -0.845 local terms energy: -346.682271 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -99.198 Dist. restrs. and SS energy: -217.800 (S_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: 324 Temperature: 1.150000 Total energy: -1262.717735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.717735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.117735 (E_RNA) where: Base-Base interactions energy: -723.502 where: short stacking energy: -299.161 Base-Backbone interact. energy: -0.649 local terms energy: -318.966863 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -88.848 Dist. restrs. and SS energy: -219.600 (S_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: 324 Temperature: 1.200000 Total energy: -1207.809851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.809851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.609851 (E_RNA) where: Base-Base interactions energy: -698.096 where: short stacking energy: -298.392 Base-Backbone interact. energy: 0.093 local terms energy: -295.606486 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1173.781546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.781546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.981546 (E_RNA) where: Base-Base interactions energy: -661.805 where: short stacking energy: -268.835 Base-Backbone interact. energy: 1.521 local terms energy: -304.697275 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: -208.800 (S_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: 324 Temperature: 1.300000 Total energy: -1163.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.470151 (E_RNA) where: Base-Base interactions energy: -662.689 where: short stacking energy: -286.408 Base-Backbone interact. energy: -0.858 local terms energy: -279.922796 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: -219.600 (S_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: 324 Temperature: 1.350000 Total energy: -1202.634302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.634302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.234302 (E_RNA) where: Base-Base interactions energy: -687.521 where: short stacking energy: -298.918 Base-Backbone interact. energy: -0.622 local terms energy: -293.091099 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -94.091 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1432.869814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.869814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.469814 (E_RNA) where: Base-Base interactions energy: -849.819 where: short stacking energy: -369.783 Base-Backbone interact. energy: -3.040 local terms energy: -358.611496 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -79.398 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -106.802 Dist. restrs. and SS energy: -221.400 (S_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: 325 Temperature: 0.950000 Total energy: -1406.769487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.769487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.569487 (E_RNA) where: Base-Base interactions energy: -822.170 where: short stacking energy: -361.846 Base-Backbone interact. energy: 2.693 local terms energy: -364.093208 where: bonds (distance) C4'-P energy: -63.360 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -77.122 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -104.644 Dist. restrs. and SS energy: -223.200 (S_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: -1389.915812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.915812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.515812 (E_RNA) where: Base-Base interactions energy: -805.305 where: short stacking energy: -340.704 Base-Backbone interact. energy: -0.961 local terms energy: -362.250010 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -72.568 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -93.857 Dist. restrs. and SS energy: -221.400 (S_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: 325 Temperature: 1.050000 Total energy: -1333.996522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.996522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.396522 (E_RNA) where: Base-Base interactions energy: -772.940 where: short stacking energy: -328.333 Base-Backbone interact. energy: -1.588 local terms energy: -339.868811 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -75.360 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1277.104839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.104839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.504839 (E_RNA) where: Base-Base interactions energy: -718.537 where: short stacking energy: -308.752 Base-Backbone interact. energy: -1.198 local terms energy: -337.770337 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: -219.600 (S_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: 325 Temperature: 1.150000 Total energy: -1257.105582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.105582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.505582 (E_RNA) where: Base-Base interactions energy: -723.444 where: short stacking energy: -314.772 Base-Backbone interact. energy: -2.063 local terms energy: -311.999261 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -96.029 Dist. restrs. and SS energy: -219.600 (S_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: 325 Temperature: 1.200000 Total energy: -1244.672418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.672418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.272418 (E_RNA) where: Base-Base interactions energy: -708.400 where: short stacking energy: -286.776 Base-Backbone interact. energy: -1.986 local terms energy: -312.887061 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: -221.400 (S_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: 325 Temperature: 1.250000 Total energy: -1182.259771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.259771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.659771 (E_RNA) where: Base-Base interactions energy: -688.356 where: short stacking energy: -287.162 Base-Backbone interact. energy: -0.047 local terms energy: -283.256341 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: -210.600 (S_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: 325 Temperature: 1.300000 Total energy: -1162.864313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.864313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.664313 (E_RNA) where: Base-Base interactions energy: -670.289 where: short stacking energy: -282.766 Base-Backbone interact. energy: 0.744 local terms energy: -279.119775 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -78.180 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1139.883573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.883573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.083573 (E_RNA) where: Base-Base interactions energy: -631.459 where: short stacking energy: -266.277 Base-Backbone interact. energy: -0.077 local terms energy: -290.547261 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1431.155589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.155589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.755589 (E_RNA) where: Base-Base interactions energy: -823.864 where: short stacking energy: -360.714 Base-Backbone interact. energy: -1.949 local terms energy: -383.942594 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -75.131 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -109.017 Dist. restrs. and SS energy: -221.400 (S_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: 326 Temperature: 0.950000 Total energy: -1421.053279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.053279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.853279 (E_RNA) where: Base-Base interactions energy: -836.916 where: short stacking energy: -369.987 Base-Backbone interact. energy: -3.474 local terms energy: -357.463215 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -105.942 Dist. restrs. and SS energy: -223.200 (S_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: -1378.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.427613 (E_RNA) where: Base-Base interactions energy: -809.252 where: short stacking energy: -351.356 Base-Backbone interact. energy: -1.045 local terms energy: -347.130787 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -70.597 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -99.035 Dist. restrs. and SS energy: -221.400 (S_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: 326 Temperature: 1.050000 Total energy: -1338.865997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.865997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.465997 (E_RNA) where: Base-Base interactions energy: -779.920 where: short stacking energy: -328.238 Base-Backbone interact. energy: -2.598 local terms energy: -334.948247 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -100.882 Dist. restrs. and SS energy: -221.400 (S_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: 326 Temperature: 1.100000 Total energy: -1302.677226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.677226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.277226 (E_RNA) where: Base-Base interactions energy: -763.669 where: short stacking energy: -336.480 Base-Backbone interact. energy: -0.223 local terms energy: -317.385158 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -67.578 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -97.670 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1263.112824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.112824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.912824 (E_RNA) where: Base-Base interactions energy: -711.227 where: short stacking energy: -302.268 Base-Backbone interact. energy: -2.050 local terms energy: -326.636440 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: -223.200 (S_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: 326 Temperature: 1.200000 Total energy: -1262.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.432457 (E_RNA) where: Base-Base interactions energy: -714.162 where: short stacking energy: -319.279 Base-Backbone interact. energy: -1.582 local terms energy: -325.688855 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -77.252 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -96.901 Dist. restrs. and SS energy: -221.400 (S_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: 326 Temperature: 1.250000 Total energy: -1186.533092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.533092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.533092 (E_RNA) where: Base-Base interactions energy: -691.010 where: short stacking energy: -290.763 Base-Backbone interact. energy: 2.936 local terms energy: -282.459711 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -216.000 (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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1173.700988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.700988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.500988 (E_RNA) where: Base-Base interactions energy: -656.660 where: short stacking energy: -258.533 Base-Backbone interact. energy: 0.368 local terms energy: -294.209424 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -76.206 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1103.826748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.826748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.826748 (E_RNA) where: Base-Base interactions energy: -623.029 where: short stacking energy: -246.532 Base-Backbone interact. energy: -1.982 local terms energy: -262.816288 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: -216.000 (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: 327 Temperature: 0.900000 Total energy: -1446.826098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.826098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.626098 (E_RNA) where: Base-Base interactions energy: -867.314 where: short stacking energy: -376.666 Base-Backbone interact. energy: -0.065 local terms energy: -356.246745 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -112.646 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1421.489951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.089951 (E_RNA) where: Base-Base interactions energy: -836.098 where: short stacking energy: -373.536 Base-Backbone interact. energy: -3.963 local terms energy: -360.028302 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -104.553 Dist. restrs. and SS energy: -221.400 (S_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: -1380.589938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.589938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.189938 (E_RNA) where: Base-Base interactions energy: -815.688 where: short stacking energy: -353.770 Base-Backbone interact. energy: -1.130 local terms energy: -342.371301 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -104.127 Dist. restrs. and SS energy: -221.400 (S_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: 327 Temperature: 1.050000 Total energy: -1333.587348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.587348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.387348 (E_RNA) where: Base-Base interactions energy: -778.962 where: short stacking energy: -331.694 Base-Backbone interact. energy: 0.349 local terms energy: -331.774185 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1318.387889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.387889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.987889 (E_RNA) where: Base-Base interactions energy: -770.902 where: short stacking energy: -329.035 Base-Backbone interact. energy: -1.210 local terms energy: -324.876384 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -98.707 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1285.815524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.815524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.415524 (E_RNA) where: Base-Base interactions energy: -739.385 where: short stacking energy: -303.012 Base-Backbone interact. energy: -0.394 local terms energy: -324.636192 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -87.205 Dist. restrs. and SS energy: -221.400 (S_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: 327 Temperature: 1.200000 Total energy: -1230.392144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.392144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.792144 (E_RNA) where: Base-Base interactions energy: -703.968 where: short stacking energy: -308.993 Base-Backbone interact. energy: 0.108 local terms energy: -306.931801 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -90.770 Dist. restrs. and SS energy: -219.600 (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: 327 Temperature: 1.250000 Total energy: -1181.961984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.961984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.761984 (E_RNA) where: Base-Base interactions energy: -673.047 where: short stacking energy: -278.585 Base-Backbone interact. energy: -2.224 local terms energy: -283.491223 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1124.262619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.262619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.462619 (E_RNA) where: Base-Base interactions energy: -618.287 where: short stacking energy: -263.254 Base-Backbone interact. energy: -0.701 local terms energy: -287.474128 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: -217.800 (S_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: 327 Temperature: 1.350000 Total energy: -1161.569479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.569479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.769479 (E_RNA) where: Base-Base interactions energy: -651.658 where: short stacking energy: -272.942 Base-Backbone interact. energy: -1.331 local terms energy: -290.780554 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1436.641483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.441483 (E_RNA) where: Base-Base interactions energy: -840.592 where: short stacking energy: -360.851 Base-Backbone interact. energy: 0.261 local terms energy: -373.110466 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -78.263 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -111.484 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1411.742945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.742945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.542945 (E_RNA) where: Base-Base interactions energy: -824.198 where: short stacking energy: -359.314 Base-Backbone interact. energy: -1.953 local terms energy: -362.392062 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -75.137 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -109.805 Dist. restrs. and SS energy: -223.200 (S_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: -1382.596310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.596310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.196310 (E_RNA) where: Base-Base interactions energy: -809.961 where: short stacking energy: -336.374 Base-Backbone interact. energy: -1.325 local terms energy: -349.909836 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -78.780 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -101.281 Dist. restrs. and SS energy: -221.400 (S_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: 328 Temperature: 1.050000 Total energy: -1326.736288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.736288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.536288 (E_RNA) where: Base-Base interactions energy: -768.013 where: short stacking energy: -345.403 Base-Backbone interact. energy: -2.747 local terms energy: -332.776335 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -97.646 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1316.936684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.936684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.336684 (E_RNA) where: Base-Base interactions energy: -761.175 where: short stacking energy: -330.030 Base-Backbone interact. energy: -1.819 local terms energy: -334.343404 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -91.024 Dist. restrs. and SS energy: -219.600 (S_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: -1264.453092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.453092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.853092 (E_RNA) where: Base-Base interactions energy: -729.224 where: short stacking energy: -318.744 Base-Backbone interact. energy: -2.318 local terms energy: -313.310860 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: -219.600 (S_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: 328 Temperature: 1.200000 Total energy: -1213.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.931240 (E_RNA) where: Base-Base interactions energy: -679.895 where: short stacking energy: -293.214 Base-Backbone interact. energy: 2.265 local terms energy: -312.301774 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1175.674135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.674135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.474135 (E_RNA) where: Base-Base interactions energy: -655.971 where: short stacking energy: -264.537 Base-Backbone interact. energy: -1.494 local terms energy: -295.009624 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -77.421 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1186.901508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.901508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.301508 (E_RNA) where: Base-Base interactions energy: -686.207 where: short stacking energy: -286.974 Base-Backbone interact. energy: -1.603 local terms energy: -288.491311 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: -210.600 (S_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: 328 Temperature: 1.350000 Total energy: -1118.387504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.387504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.787504 (E_RNA) where: Base-Base interactions energy: -651.713 where: short stacking energy: -265.272 Base-Backbone interact. energy: -0.415 local terms energy: -246.659510 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1439.665137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.265137 (E_RNA) where: Base-Base interactions energy: -846.524 where: short stacking energy: -369.568 Base-Backbone interact. energy: -1.917 local terms energy: -369.824821 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -110.534 Dist. restrs. and SS energy: -221.400 (S_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: 329 Temperature: 0.950000 Total energy: -1419.534756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.534756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.334756 (E_RNA) where: Base-Base interactions energy: -849.528 where: short stacking energy: -352.084 Base-Backbone interact. energy: -0.278 local terms energy: -346.529019 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -105.448 Dist. restrs. and SS energy: -223.200 (S_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: 329 Temperature: 1.000000 Total energy: -1383.018935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.618935 (E_RNA) where: Base-Base interactions energy: -808.119 where: short stacking energy: -347.579 Base-Backbone interact. energy: 0.464 local terms energy: -353.964379 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -99.487 Dist. restrs. and SS energy: -221.400 (S_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: 329 Temperature: 1.050000 Total energy: -1355.494118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.494118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.294118 (E_RNA) where: Base-Base interactions energy: -796.229 where: short stacking energy: -343.077 Base-Backbone interact. energy: -1.330 local terms energy: -334.734315 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -101.743 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1309.329575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.329575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.929575 (E_RNA) where: Base-Base interactions energy: -738.895 where: short stacking energy: -328.847 Base-Backbone interact. energy: -2.308 local terms energy: -346.726116 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -71.737 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -96.850 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1272.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.423067 (E_RNA) where: Base-Base interactions energy: -737.347 where: short stacking energy: -309.746 Base-Backbone interact. energy: -2.770 local terms energy: -312.305132 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: -219.600 (S_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: 329 Temperature: 1.200000 Total energy: -1262.023212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.023212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.823212 (E_RNA) where: Base-Base interactions energy: -721.659 where: short stacking energy: -308.761 Base-Backbone interact. energy: -1.263 local terms energy: -315.901691 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -92.621 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1221.541016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.541016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.141016 (E_RNA) where: Base-Base interactions energy: -697.427 where: short stacking energy: -289.560 Base-Backbone interact. energy: -2.257 local terms energy: -300.456955 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -85.682 Dist. restrs. and SS energy: -221.400 (S_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: 329 Temperature: 1.300000 Total energy: -1184.019820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.019820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.619820 (E_RNA) where: Base-Base interactions energy: -681.843 where: short stacking energy: -287.167 Base-Backbone interact. energy: -0.172 local terms energy: -289.604133 where: bonds (distance) C4'-P energy: -63.263 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: -212.400 (S_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: 329 Temperature: 1.350000 Total energy: -1113.490196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.490196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.690196 (E_RNA) where: Base-Base interactions energy: -630.237 where: short stacking energy: -254.008 Base-Backbone interact. energy: 3.214 local terms energy: -268.668053 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1428.488469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.488469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.688469 (E_RNA) where: Base-Base interactions energy: -828.365 where: short stacking energy: -347.347 Base-Backbone interact. energy: -0.159 local terms energy: -382.164592 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -111.897 Dist. restrs. and SS energy: -217.800 (S_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: 330 Temperature: 0.950000 Total energy: -1423.621870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.621870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.821870 (E_RNA) where: Base-Base interactions energy: -832.872 where: short stacking energy: -369.192 Base-Backbone interact. energy: -0.658 local terms energy: -372.291463 where: bonds (distance) C4'-P energy: -59.603 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -114.004 Dist. restrs. and SS energy: -217.800 (S_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: 330 Temperature: 1.000000 Total energy: -1369.958261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.958261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.558261 (E_RNA) where: Base-Base interactions energy: -795.985 where: short stacking energy: -334.582 Base-Backbone interact. energy: -2.073 local terms energy: -350.500083 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -98.053 Dist. restrs. and SS energy: -221.400 (S_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: 330 Temperature: 1.050000 Total energy: -1359.536769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.536769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.936769 (E_RNA) where: Base-Base interactions energy: -805.100 where: short stacking energy: -354.827 Base-Backbone interact. energy: -0.377 local terms energy: -334.459919 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1258.722669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.722669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.922669 (E_RNA) where: Base-Base interactions energy: -724.195 where: short stacking energy: -297.184 Base-Backbone interact. energy: 0.526 local terms energy: -317.252952 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -89.011 Dist. restrs. and SS energy: -217.800 (S_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: 330 Temperature: 1.150000 Total energy: -1291.621832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.621832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.021832 (E_RNA) where: Base-Base interactions energy: -747.503 where: short stacking energy: -313.391 Base-Backbone interact. energy: -1.162 local terms energy: -323.357123 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -92.143 Dist. restrs. and SS energy: -219.600 (S_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: 330 Temperature: 1.200000 Total energy: -1261.380685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.380685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.580685 (E_RNA) where: Base-Base interactions energy: -722.561 where: short stacking energy: -306.903 Base-Backbone interact. energy: -0.893 local terms energy: -320.126795 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -95.859 Dist. restrs. and SS energy: -217.800 (S_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: -1195.263310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.263310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.063310 (E_RNA) where: Base-Base interactions energy: -694.426 where: short stacking energy: -302.264 Base-Backbone interact. energy: -0.513 local terms energy: -277.124308 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1159.311941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.311941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.311941 (E_RNA) where: Base-Base interactions energy: -643.547 where: short stacking energy: -274.087 Base-Backbone interact. energy: -2.009 local terms energy: -297.755568 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: -216.000 (S_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: 330 Temperature: 1.350000 Total energy: -1120.609409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.609409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.609409 (E_RNA) where: Base-Base interactions energy: -630.884 where: short stacking energy: -261.664 Base-Backbone interact. energy: -2.159 local terms energy: -271.565853 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1433.808301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.808301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.408301 (E_RNA) where: Base-Base interactions energy: -843.029 where: short stacking energy: -378.624 Base-Backbone interact. energy: -2.104 local terms energy: -367.275695 where: bonds (distance) C4'-P energy: -70.386 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -112.889 Dist. restrs. and SS energy: -221.400 (S_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: 331 Temperature: 0.950000 Total energy: -1380.425281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.425281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.225281 (E_RNA) where: Base-Base interactions energy: -803.601 where: short stacking energy: -347.535 Base-Backbone interact. energy: 0.808 local terms energy: -354.432305 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: -223.200 (S_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: 331 Temperature: 1.000000 Total energy: -1413.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.852529 (E_RNA) where: Base-Base interactions energy: -826.327 where: short stacking energy: -357.651 Base-Backbone interact. energy: 1.104 local terms energy: -373.629250 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -74.077 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -106.586 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1333.856543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.856543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.056543 (E_RNA) where: Base-Base interactions energy: -797.773 where: short stacking energy: -326.594 Base-Backbone interact. energy: -2.224 local terms energy: -316.060308 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -81.719 Dist. restrs. and SS energy: -217.800 (S_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: 331 Temperature: 1.100000 Total energy: -1285.214632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.214632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.614632 (E_RNA) where: Base-Base interactions energy: -731.867 where: short stacking energy: -314.642 Base-Backbone interact. energy: -1.989 local terms energy: -331.759149 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -84.727 Dist. restrs. and SS energy: -219.600 (S_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: 331 Temperature: 1.150000 Total energy: -1284.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.715984 (E_RNA) where: Base-Base interactions energy: -735.818 where: short stacking energy: -310.285 Base-Backbone interact. energy: -2.936 local terms energy: -323.962470 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -96.981 Dist. restrs. and SS energy: -221.400 (S_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: 331 Temperature: 1.200000 Total energy: -1231.395853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.395853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.195853 (E_RNA) where: Base-Base interactions energy: -699.517 where: short stacking energy: -300.868 Base-Backbone interact. energy: 0.830 local terms energy: -309.508947 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -89.346 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1165.794337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.794337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.194337 (E_RNA) where: Base-Base interactions energy: -665.765 where: short stacking energy: -287.365 Base-Backbone interact. energy: -1.287 local terms energy: -279.142554 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -67.543 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: -219.600 (S_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: 331 Temperature: 1.300000 Total energy: -1179.644837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.644837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.044837 (E_RNA) where: Base-Base interactions energy: -671.812 where: short stacking energy: -289.566 Base-Backbone interact. energy: -0.180 local terms energy: -288.052707 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: -219.600 (S_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: 331 Temperature: 1.350000 Total energy: -1114.518858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.518858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.318858 (E_RNA) where: Base-Base interactions energy: -620.770 where: short stacking energy: -264.755 Base-Backbone interact. energy: -0.845 local terms energy: -278.703692 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: -214.200 (S_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: 332 Temperature: 0.900000 Total energy: -1442.991539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.991539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.591539 (E_RNA) where: Base-Base interactions energy: -840.260 where: short stacking energy: -372.473 Base-Backbone interact. energy: -2.050 local terms energy: -379.281559 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -108.915 Dist. restrs. and SS energy: -221.400 (S_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: 332 Temperature: 0.950000 Total energy: -1416.273355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.273355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.873355 (E_RNA) where: Base-Base interactions energy: -819.772 where: short stacking energy: -357.283 Base-Backbone interact. energy: -1.334 local terms energy: -373.767072 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -108.105 Dist. restrs. and SS energy: -221.400 (S_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: 332 Temperature: 1.000000 Total energy: -1374.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.584839 (E_RNA) where: Base-Base interactions energy: -805.313 where: short stacking energy: -329.370 Base-Backbone interact. energy: -2.097 local terms energy: -344.175081 where: bonds (distance) C4'-P energy: -70.443 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -96.167 Dist. restrs. and SS energy: -223.200 (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: 332 Temperature: 1.050000 Total energy: -1352.165832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.165832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.765832 (E_RNA) where: Base-Base interactions energy: -776.841 where: short stacking energy: -331.231 Base-Backbone interact. energy: -0.773 local terms energy: -353.151374 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -102.697 Dist. restrs. and SS energy: -221.400 (S_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: -1285.934315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.934315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.534315 (E_RNA) where: Base-Base interactions energy: -729.894 where: short stacking energy: -311.867 Base-Backbone interact. energy: -0.348 local terms energy: -334.292547 where: bonds (distance) C4'-P energy: -71.650 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -90.522 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1281.576464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.576464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.776464 (E_RNA) where: Base-Base interactions energy: -736.936 where: short stacking energy: -291.773 Base-Backbone interact. energy: -1.438 local terms energy: -325.401671 where: bonds (distance) C4'-P energy: -62.989 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -70.099 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: -217.800 (S_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: 332 Temperature: 1.200000 Total energy: -1229.534706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.934706 (E_RNA) where: Base-Base interactions energy: -696.838 where: short stacking energy: -289.481 Base-Backbone interact. energy: 0.155 local terms energy: -313.252561 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -82.447 Dist. restrs. and SS energy: -219.600 (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: 332 Temperature: 1.250000 Total energy: -1182.549781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.549781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.549781 (E_RNA) where: Base-Base interactions energy: -697.886 where: short stacking energy: -294.597 Base-Backbone interact. energy: -1.158 local terms energy: -267.505899 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: -216.000 (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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1155.851578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.851578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.451578 (E_RNA) where: Base-Base interactions energy: -651.616 where: short stacking energy: -274.258 Base-Backbone interact. energy: -1.099 local terms energy: -281.736349 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -75.679 Dist. restrs. and SS energy: -221.400 (S_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: 332 Temperature: 1.350000 Total energy: -1166.388119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.388119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.988119 (E_RNA) where: Base-Base interactions energy: -681.214 where: short stacking energy: -284.993 Base-Backbone interact. energy: -0.459 local terms energy: -263.315259 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1442.123275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.123275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.523275 (E_RNA) where: Base-Base interactions energy: -850.192 where: short stacking energy: -381.397 Base-Backbone interact. energy: -1.103 local terms energy: -371.227762 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -76.801 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -56.228 tors. eta vs tors. theta energy: -107.568 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1406.734030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.734030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.534030 (E_RNA) where: Base-Base interactions energy: -807.582 where: short stacking energy: -355.932 Base-Backbone interact. energy: 0.671 local terms energy: -376.623568 where: bonds (distance) C4'-P energy: -70.480 bonds (distance) P-C4' energy: -72.169 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -103.088 Dist. restrs. and SS energy: -223.200 (S_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: 333 Temperature: 1.000000 Total energy: -1377.424228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.424228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.024228 (E_RNA) where: Base-Base interactions energy: -819.466 where: short stacking energy: -341.901 Base-Backbone interact. energy: -1.807 local terms energy: -334.750990 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -94.237 Dist. restrs. and SS energy: -221.400 (S_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: 333 Temperature: 1.050000 Total energy: -1327.625223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.625223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.025223 (E_RNA) where: Base-Base interactions energy: -767.163 where: short stacking energy: -330.194 Base-Backbone interact. energy: -1.726 local terms energy: -339.135886 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1360.382599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.382599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.782599 (E_RNA) where: Base-Base interactions energy: -779.862 where: short stacking energy: -348.236 Base-Backbone interact. energy: 0.200 local terms energy: -361.120456 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -77.104 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -99.201 Dist. restrs. and SS energy: -219.600 (S_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: 333 Temperature: 1.150000 Total energy: -1284.344428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.344428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.744428 (E_RNA) where: Base-Base interactions energy: -750.197 where: short stacking energy: -327.676 Base-Backbone interact. energy: -0.167 local terms energy: -314.380049 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -98.142 Dist. restrs. and SS energy: -219.600 (S_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: 333 Temperature: 1.200000 Total energy: -1256.958759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.958759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.158759 (E_RNA) where: Base-Base interactions energy: -725.264 where: short stacking energy: -312.848 Base-Backbone interact. energy: -0.703 local terms energy: -313.190931 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -89.147 Dist. restrs. and SS energy: -217.800 (S_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: 333 Temperature: 1.250000 Total energy: -1174.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.006244 (E_RNA) where: Base-Base interactions energy: -668.980 where: short stacking energy: -268.779 Base-Backbone interact. energy: 2.541 local terms energy: -290.566926 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: -217.800 (S_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: 333 Temperature: 1.300000 Total energy: -1178.592267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.592267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.992267 (E_RNA) where: Base-Base interactions energy: -670.958 where: short stacking energy: -271.057 Base-Backbone interact. energy: -0.533 local terms energy: -287.500790 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: -219.600 (S_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: 333 Temperature: 1.350000 Total energy: -1123.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.471788 (E_RNA) where: Base-Base interactions energy: -627.181 where: short stacking energy: -254.857 Base-Backbone interact. energy: -0.625 local terms energy: -275.666068 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1446.907639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.907639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.707639 (E_RNA) where: Base-Base interactions energy: -851.645 where: short stacking energy: -369.755 Base-Backbone interact. energy: -1.802 local terms energy: -370.260141 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -83.078 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -112.226 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1398.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.895090 (E_RNA) where: Base-Base interactions energy: -816.577 where: short stacking energy: -351.323 Base-Backbone interact. energy: 0.132 local terms energy: -362.449986 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -75.053 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -103.083 Dist. restrs. and SS energy: -219.600 (S_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: 334 Temperature: 1.000000 Total energy: -1361.496731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.496731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.296731 (E_RNA) where: Base-Base interactions energy: -792.669 where: short stacking energy: -344.241 Base-Backbone interact. energy: -2.517 local terms energy: -343.110515 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -68.442 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -103.839 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1308.137748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.137748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.537748 (E_RNA) where: Base-Base interactions energy: -765.208 where: short stacking energy: -334.585 Base-Backbone interact. energy: -2.183 local terms energy: -321.146569 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -98.762 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1350.175199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.175199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.775199 (E_RNA) where: Base-Base interactions energy: -773.261 where: short stacking energy: -329.970 Base-Backbone interact. energy: -0.827 local terms energy: -354.687535 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -100.718 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1271.836059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.836059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.836059 (E_RNA) where: Base-Base interactions energy: -736.233 where: short stacking energy: -313.378 Base-Backbone interact. energy: -0.929 local terms energy: -318.674737 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -74.790 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -89.095 Dist. restrs. and SS energy: -216.000 (S_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: -1239.255778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.255778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.855778 (E_RNA) where: Base-Base interactions energy: -704.931 where: short stacking energy: -303.985 Base-Backbone interact. energy: 1.111 local terms energy: -314.035062 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: -221.400 (S_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: 334 Temperature: 1.250000 Total energy: -1195.871449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.871449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.271449 (E_RNA) where: Base-Base interactions energy: -674.669 where: short stacking energy: -293.104 Base-Backbone interact. energy: -0.726 local terms energy: -300.876311 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: -219.600 (S_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: 334 Temperature: 1.300000 Total energy: -1154.414678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.414678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.814678 (E_RNA) where: Base-Base interactions energy: -647.868 where: short stacking energy: -280.911 Base-Backbone interact. energy: -0.727 local terms energy: -295.219584 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: -210.600 (S_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: 334 Temperature: 1.350000 Total energy: -1137.230028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.230028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.830028 (E_RNA) where: Base-Base interactions energy: -640.662 where: short stacking energy: -264.628 Base-Backbone interact. energy: -1.208 local terms energy: -282.960871 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1448.490611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.490611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.890611 (E_RNA) where: Base-Base interactions energy: -842.756 where: short stacking energy: -370.401 Base-Backbone interact. energy: -0.101 local terms energy: -386.033467 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -75.474 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1400.936196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.936196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.736196 (E_RNA) where: Base-Base interactions energy: -835.911 where: short stacking energy: -341.685 Base-Backbone interact. energy: -1.480 local terms energy: -349.344728 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: -214.200 (S_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: 335 Temperature: 1.000000 Total energy: -1368.142044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.142044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.742044 (E_RNA) where: Base-Base interactions energy: -801.284 where: short stacking energy: -339.867 Base-Backbone interact. energy: 0.227 local terms energy: -345.685019 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -68.778 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -96.045 Dist. restrs. and SS energy: -221.400 (S_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: 335 Temperature: 1.050000 Total energy: -1383.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.780213 (E_RNA) where: Base-Base interactions energy: -815.919 where: short stacking energy: -354.350 Base-Backbone interact. energy: -0.551 local terms energy: -345.310165 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -103.140 Dist. restrs. and SS energy: -221.400 (S_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: -1293.726404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.726404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.326404 (E_RNA) where: Base-Base interactions energy: -739.608 where: short stacking energy: -321.249 Base-Backbone interact. energy: -1.107 local terms energy: -331.611114 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1242.909353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.909353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.309353 (E_RNA) where: Base-Base interactions energy: -719.608 where: short stacking energy: -302.834 Base-Backbone interact. energy: 2.717 local terms energy: -306.417951 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: -219.600 (S_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: -1226.666798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.666798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.866798 (E_RNA) where: Base-Base interactions energy: -709.516 where: short stacking energy: -293.803 Base-Backbone interact. energy: -0.431 local terms energy: -298.920273 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -82.419 Dist. restrs. and SS energy: -217.800 (S_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: 335 Temperature: 1.250000 Total energy: -1182.668494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.668494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.668494 (E_RNA) where: Base-Base interactions energy: -657.803 where: short stacking energy: -268.593 Base-Backbone interact. energy: 0.108 local terms energy: -308.973597 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: -216.000 (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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1183.072706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.072706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.272706 (E_RNA) where: Base-Base interactions energy: -670.890 where: short stacking energy: -278.797 Base-Backbone interact. energy: -1.429 local terms energy: -292.953942 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -79.382 Dist. restrs. and SS energy: -217.800 (S_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: 335 Temperature: 1.350000 Total energy: -1127.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.823234 (E_RNA) where: Base-Base interactions energy: -628.429 where: short stacking energy: -268.980 Base-Backbone interact. energy: 0.308 local terms energy: -281.701628 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1450.807788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.807788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.007788 (E_RNA) where: Base-Base interactions energy: -863.141 where: short stacking energy: -372.380 Base-Backbone interact. energy: -0.185 local terms energy: -369.681860 where: bonds (distance) C4'-P energy: -66.523 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -104.997 Dist. restrs. and SS energy: -217.800 (S_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: 336 Temperature: 0.950000 Total energy: -1408.711279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.711279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.111278 (E_RNA) where: Base-Base interactions energy: -827.275 where: short stacking energy: -350.570 Base-Backbone interact. energy: 0.054 local terms energy: -361.889672 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -100.766 Dist. restrs. and SS energy: -219.600 (S_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: 336 Temperature: 1.000000 Total energy: -1402.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.744605 (E_RNA) where: Base-Base interactions energy: -812.772 where: short stacking energy: -348.466 Base-Backbone interact. energy: -1.196 local terms energy: -368.776398 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -110.246 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1334.301309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.301309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.301309 (E_RNA) where: Base-Base interactions energy: -767.464 where: short stacking energy: -327.588 Base-Backbone interact. energy: 2.151 local terms energy: -352.987498 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -82.842 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -92.339 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1321.867648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.867648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.267648 (E_RNA) where: Base-Base interactions energy: -765.603 where: short stacking energy: -338.635 Base-Backbone interact. energy: -0.600 local terms energy: -336.064866 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -99.547 Dist. restrs. and SS energy: -219.600 (S_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: 336 Temperature: 1.150000 Total energy: -1282.564359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.564359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.164359 (E_RNA) where: Base-Base interactions energy: -733.288 where: short stacking energy: -324.811 Base-Backbone interact. energy: -1.432 local terms energy: -335.444298 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -89.900 Dist. restrs. and SS energy: -212.400 (S_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: -1243.234232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.234232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.234232 (E_RNA) where: Base-Base interactions energy: -722.955 where: short stacking energy: -296.266 Base-Backbone interact. energy: 0.067 local terms energy: -304.346224 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: -216.000 (S_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: 336 Temperature: 1.250000 Total energy: -1219.077966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.077966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.477966 (E_RNA) where: Base-Base interactions energy: -690.876 where: short stacking energy: -294.458 Base-Backbone interact. energy: 1.037 local terms energy: -309.638939 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: -219.600 (S_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: 336 Temperature: 1.300000 Total energy: -1165.028981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.028981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.428981 (E_RNA) where: Base-Base interactions energy: -650.010 where: short stacking energy: -265.400 Base-Backbone interact. energy: -1.647 local terms energy: -293.771880 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -81.683 Dist. restrs. and SS energy: -219.600 (S_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: 336 Temperature: 1.350000 Total energy: -1088.509477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.509477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.309477 (E_RNA) where: Base-Base interactions energy: -624.231 where: short stacking energy: -265.924 Base-Backbone interact. energy: 2.699 local terms energy: -252.777593 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: -214.200 (S_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: 337 Temperature: 0.900000 Total energy: -1435.997105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.997105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.597105 (E_RNA) where: Base-Base interactions energy: -833.104 where: short stacking energy: -365.856 Base-Backbone interact. energy: -1.205 local terms energy: -380.288149 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -72.777 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -113.933 Dist. restrs. and SS energy: -221.400 (S_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: 337 Temperature: 0.950000 Total energy: -1393.184000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.184000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.584000 (E_RNA) where: Base-Base interactions energy: -816.501 where: short stacking energy: -358.900 Base-Backbone interact. energy: -1.257 local terms energy: -355.826152 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -105.787 Dist. restrs. and SS energy: -219.600 (S_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: 337 Temperature: 1.000000 Total energy: -1409.037730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.037730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.637730 (E_RNA) where: Base-Base interactions energy: -818.473 where: short stacking energy: -355.268 Base-Backbone interact. energy: -1.660 local terms energy: -367.504990 where: bonds (distance) C4'-P energy: -65.178 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -111.009 Dist. restrs. and SS energy: -221.400 (S_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: 337 Temperature: 1.050000 Total energy: -1359.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.315237 (E_RNA) where: Base-Base interactions energy: -818.189 where: short stacking energy: -349.704 Base-Backbone interact. energy: -1.094 local terms energy: -317.032671 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -95.532 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1334.722131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.522131 (E_RNA) where: Base-Base interactions energy: -777.497 where: short stacking energy: -344.643 Base-Backbone interact. energy: 1.047 local terms energy: -335.072185 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -75.624 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1275.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.249490 (E_RNA) where: Base-Base interactions energy: -732.385 where: short stacking energy: -315.695 Base-Backbone interact. energy: -0.451 local terms energy: -324.414188 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -94.746 Dist. restrs. and SS energy: -217.800 (S_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: 337 Temperature: 1.200000 Total energy: -1249.194940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.194940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.594940 (E_RNA) where: Base-Base interactions energy: -704.386 where: short stacking energy: -307.881 Base-Backbone interact. energy: -1.363 local terms energy: -323.845645 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -92.057 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1218.413371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.413371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.813371 (E_RNA) where: Base-Base interactions energy: -680.227 where: short stacking energy: -288.142 Base-Backbone interact. energy: -0.049 local terms energy: -318.537101 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -75.833 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -219.600 (S_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: 337 Temperature: 1.300000 Total energy: -1166.809398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.809398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.409398 (E_RNA) where: Base-Base interactions energy: -644.003 where: short stacking energy: -273.759 Base-Backbone interact. energy: -1.562 local terms energy: -308.843778 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -71.551 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: -212.400 (S_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: 337 Temperature: 1.350000 Total energy: -1136.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.253439 (E_RNA) where: Base-Base interactions energy: -632.254 where: short stacking energy: -250.668 Base-Backbone interact. energy: -2.429 local terms energy: -285.570410 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1418.030534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.030534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.430534 (E_RNA) where: Base-Base interactions energy: -824.455 where: short stacking energy: -353.290 Base-Backbone interact. energy: -1.697 local terms energy: -372.277734 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -79.609 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -104.941 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1430.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.749838 (E_RNA) where: Base-Base interactions energy: -836.284 where: short stacking energy: -367.581 Base-Backbone interact. energy: -0.423 local terms energy: -376.042863 where: bonds (distance) C4'-P energy: -72.003 bonds (distance) P-C4' energy: -71.725 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -108.575 Dist. restrs. and SS energy: -217.800 (S_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: 338 Temperature: 1.000000 Total energy: -1378.994050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.994050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.394050 (E_RNA) where: Base-Base interactions energy: -805.645 where: short stacking energy: -328.002 Base-Backbone interact. energy: -1.009 local terms energy: -352.739917 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -98.557 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1353.141110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.141110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.541110 (E_RNA) where: Base-Base interactions energy: -794.717 where: short stacking energy: -329.263 Base-Backbone interact. energy: -0.838 local terms energy: -337.985837 where: bonds (distance) C4'-P energy: -63.417 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -102.688 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1287.056038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.056038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.656038 (E_RNA) where: Base-Base interactions energy: -731.824 where: short stacking energy: -312.493 Base-Backbone interact. energy: -1.334 local terms energy: -332.497723 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1268.543995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.543995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.743995 (E_RNA) where: Base-Base interactions energy: -724.315 where: short stacking energy: -310.537 Base-Backbone interact. energy: -1.044 local terms energy: -325.385189 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -98.630 Dist. restrs. and SS energy: -217.800 (S_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: 338 Temperature: 1.200000 Total energy: -1267.414659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.414659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.014659 (E_RNA) where: Base-Base interactions energy: -735.622 where: short stacking energy: -300.111 Base-Backbone interact. energy: -1.869 local terms energy: -308.523687 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -88.578 Dist. restrs. and SS energy: -221.400 (S_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: 338 Temperature: 1.250000 Total energy: -1203.551770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.551770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.351770 (E_RNA) where: Base-Base interactions energy: -675.916 where: short stacking energy: -295.916 Base-Backbone interact. energy: -1.099 local terms energy: -303.336501 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1141.098502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.098502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.498502 (E_RNA) where: Base-Base interactions energy: -648.949 where: short stacking energy: -263.948 Base-Backbone interact. energy: -1.268 local terms energy: -271.280804 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: -219.600 (S_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: 338 Temperature: 1.350000 Total energy: -1154.797631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.797631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.597631 (E_RNA) where: Base-Base interactions energy: -655.381 where: short stacking energy: -275.846 Base-Backbone interact. energy: -1.268 local terms energy: -274.949359 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: -223.200 (S_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: 339 Temperature: 0.900000 Total energy: -1422.709103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.709103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.709103 (E_RNA) where: Base-Base interactions energy: -840.340 where: short stacking energy: -370.391 Base-Backbone interact. energy: -3.080 local terms energy: -363.288987 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -54.964 tors. eta vs tors. theta energy: -102.949 Dist. restrs. and SS energy: -216.000 (S_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: 339 Temperature: 0.950000 Total energy: -1403.132047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.132047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.332047 (E_RNA) where: Base-Base interactions energy: -829.766 where: short stacking energy: -365.172 Base-Backbone interact. energy: -0.858 local terms energy: -354.708291 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: -217.800 (S_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: 339 Temperature: 1.000000 Total energy: -1370.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.041952 (E_RNA) where: Base-Base interactions energy: -814.720 where: short stacking energy: -356.821 Base-Backbone interact. energy: 0.571 local terms energy: -338.892958 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -97.508 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1369.221549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.221549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.821549 (E_RNA) where: Base-Base interactions energy: -783.163 where: short stacking energy: -351.984 Base-Backbone interact. energy: 0.740 local terms energy: -365.399441 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -106.842 Dist. restrs. and SS energy: -221.400 (S_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: 339 Temperature: 1.100000 Total energy: -1302.602908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.602908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.402908 (E_RNA) where: Base-Base interactions energy: -751.961 where: short stacking energy: -322.446 Base-Backbone interact. energy: -1.393 local terms energy: -326.048326 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -90.572 Dist. restrs. and SS energy: -223.200 (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: 339 Temperature: 1.150000 Total energy: -1303.347844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.347844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.947844 (E_RNA) where: Base-Base interactions energy: -759.232 where: short stacking energy: -317.511 Base-Backbone interact. energy: -1.506 local terms energy: -330.210136 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -101.240 Dist. restrs. and SS energy: -212.400 (S_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: 339 Temperature: 1.200000 Total energy: -1224.226797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.226797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.626797 (E_RNA) where: Base-Base interactions energy: -682.116 where: short stacking energy: -288.581 Base-Backbone interact. energy: -1.211 local terms energy: -321.299989 where: bonds (distance) C4'-P energy: -66.121 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1183.955555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.355555 (E_RNA) where: Base-Base interactions energy: -669.309 where: short stacking energy: -264.086 Base-Backbone interact. energy: -0.413 local terms energy: -294.633677 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: -219.600 (S_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: 339 Temperature: 1.300000 Total energy: -1108.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.689217 (E_RNA) where: Base-Base interactions energy: -615.449 where: short stacking energy: -252.445 Base-Backbone interact. energy: -0.040 local terms energy: -284.200712 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: -208.800 (S_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: 339 Temperature: 1.350000 Total energy: -1142.781557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.781557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.981557 (E_RNA) where: Base-Base interactions energy: -645.695 where: short stacking energy: -277.893 Base-Backbone interact. energy: -0.823 local terms energy: -278.463684 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: -217.800 (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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1428.607297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.607297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.007297 (E_RNA) where: Base-Base interactions energy: -831.965 where: short stacking energy: -373.215 Base-Backbone interact. energy: -2.326 local terms energy: -374.716140 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -108.711 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1413.314581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.314581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.914581 (E_RNA) where: Base-Base interactions energy: -818.260 where: short stacking energy: -348.426 Base-Backbone interact. energy: -0.192 local terms energy: -373.462445 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -74.202 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: -221.400 (S_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: -1358.353883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.353883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.153883 (E_RNA) where: Base-Base interactions energy: -795.551 where: short stacking energy: -339.903 Base-Backbone interact. energy: -2.602 local terms energy: -337.000872 where: bonds (distance) C4'-P energy: -71.305 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: -223.200 (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: 340 Temperature: 1.050000 Total energy: -1378.151650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.151650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.951650 (E_RNA) where: Base-Base interactions energy: -814.212 where: short stacking energy: -353.234 Base-Backbone interact. energy: 0.359 local terms energy: -341.098642 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -100.165 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1313.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.153370 (E_RNA) where: Base-Base interactions energy: -757.243 where: short stacking energy: -344.861 Base-Backbone interact. energy: -1.235 local terms energy: -331.676164 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -104.459 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1280.391204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.391204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.991204 (E_RNA) where: Base-Base interactions energy: -721.599 where: short stacking energy: -302.114 Base-Backbone interact. energy: -0.489 local terms energy: -336.903968 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: -221.400 (S_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: 340 Temperature: 1.200000 Total energy: -1219.890511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.890511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.090511 (E_RNA) where: Base-Base interactions energy: -704.498 where: short stacking energy: -283.618 Base-Backbone interact. energy: -1.082 local terms energy: -296.511114 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: -217.800 (S_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: 340 Temperature: 1.250000 Total energy: -1218.811729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.811729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.211729 (E_RNA) where: Base-Base interactions energy: -687.315 where: short stacking energy: -285.744 Base-Backbone interact. energy: -0.880 local terms energy: -311.016019 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: -219.600 (S_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: 340 Temperature: 1.300000 Total energy: -1145.160463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.160463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.560463 (E_RNA) where: Base-Base interactions energy: -650.029 where: short stacking energy: -260.093 Base-Backbone interact. energy: -0.588 local terms energy: -274.944374 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: -219.600 (S_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: -1124.630762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.630762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.430762 (E_RNA) where: Base-Base interactions energy: -642.225 where: short stacking energy: -275.928 Base-Backbone interact. energy: -1.522 local terms energy: -275.684607 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: -205.200 (S_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: 341 Temperature: 0.900000 Total energy: -1422.275285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.275285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.675285 (E_RNA) where: Base-Base interactions energy: -833.270 where: short stacking energy: -363.087 Base-Backbone interact. energy: -2.409 local terms energy: -366.996533 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -77.903 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -105.639 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1437.877499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.877499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.477499 (E_RNA) where: Base-Base interactions energy: -852.769 where: short stacking energy: -367.535 Base-Backbone interact. energy: -3.874 local terms energy: -359.834790 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -66.688 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -110.664 Dist. restrs. and SS energy: -221.400 (S_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: -1371.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.173054 (E_RNA) where: Base-Base interactions energy: -799.038 where: short stacking energy: -341.351 Base-Backbone interact. energy: -2.099 local terms energy: -347.036571 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -98.822 Dist. restrs. and SS energy: -223.200 (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: 341 Temperature: 1.050000 Total energy: -1385.505175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.505175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.305175 (E_RNA) where: Base-Base interactions energy: -807.999 where: short stacking energy: -354.312 Base-Backbone interact. energy: -1.314 local terms energy: -352.992828 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -52.101 tors. eta vs tors. theta energy: -110.439 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1297.560042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.560042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.760042 (E_RNA) where: Base-Base interactions energy: -747.925 where: short stacking energy: -309.047 Base-Backbone interact. energy: -0.407 local terms energy: -331.428052 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -70.053 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: -217.800 (S_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: 341 Temperature: 1.150000 Total energy: -1301.272163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.272163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.472163 (E_RNA) where: Base-Base interactions energy: -756.112 where: short stacking energy: -320.226 Base-Backbone interact. energy: -1.582 local terms energy: -325.778389 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -94.926 Dist. restrs. and SS energy: -217.800 (S_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: 341 Temperature: 1.200000 Total energy: -1230.485017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.885017 (E_RNA) where: Base-Base interactions energy: -694.671 where: short stacking energy: -287.650 Base-Backbone interact. energy: -0.512 local terms energy: -315.702826 where: bonds (distance) C4'-P energy: -62.846 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -74.363 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -81.802 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1190.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.377668 (E_RNA) where: Base-Base interactions energy: -666.113 where: short stacking energy: -297.182 Base-Backbone interact. energy: -1.072 local terms energy: -304.192869 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -86.291 Dist. restrs. and SS energy: -219.600 (S_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: 341 Temperature: 1.300000 Total energy: -1191.204848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.204848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.604848 (E_RNA) where: Base-Base interactions energy: -684.967 where: short stacking energy: -279.236 Base-Backbone interact. energy: 1.154 local terms energy: -287.792175 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: -219.600 (S_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: -1128.682502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.682502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.882502 (E_RNA) where: Base-Base interactions energy: -643.052 where: short stacking energy: -273.985 Base-Backbone interact. energy: -1.735 local terms energy: -266.096019 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1432.617428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.617428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.017428 (E_RNA) where: Base-Base interactions energy: -834.634 where: short stacking energy: -366.151 Base-Backbone interact. energy: -2.749 local terms energy: -375.634900 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -109.920 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1400.081691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.081691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.881691 (E_RNA) where: Base-Base interactions energy: -807.235 where: short stacking energy: -346.311 Base-Backbone interact. energy: -3.838 local terms energy: -365.808688 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -72.876 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -105.808 Dist. restrs. and SS energy: -223.200 (S_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: 342 Temperature: 1.000000 Total energy: -1410.178306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.178306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.378306 (E_RNA) where: Base-Base interactions energy: -838.277 where: short stacking energy: -361.860 Base-Backbone interact. energy: -0.316 local terms energy: -353.786095 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -111.171 Dist. restrs. and SS energy: -217.800 (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: 342 Temperature: 1.050000 Total energy: -1327.312830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.312830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.312830 (E_RNA) where: Base-Base interactions energy: -778.853 where: short stacking energy: -307.640 Base-Backbone interact. energy: -0.361 local terms energy: -332.099419 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -71.550 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -81.432 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1291.295201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.295201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.495201 (E_RNA) where: Base-Base interactions energy: -739.759 where: short stacking energy: -325.622 Base-Backbone interact. energy: -1.595 local terms energy: -332.141044 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -95.976 Dist. restrs. and SS energy: -217.800 (S_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: 342 Temperature: 1.150000 Total energy: -1290.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.247226 (E_RNA) where: Base-Base interactions energy: -759.514 where: short stacking energy: -315.743 Base-Backbone interact. energy: -0.290 local terms energy: -307.443174 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -98.072 Dist. restrs. and SS energy: -223.200 (S_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: 342 Temperature: 1.200000 Total energy: -1217.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.983163 (E_RNA) where: Base-Base interactions energy: -700.953 where: short stacking energy: -297.386 Base-Backbone interact. energy: -0.868 local terms energy: -298.162967 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: -217.800 (S_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: 342 Temperature: 1.250000 Total energy: -1202.759921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.759921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.359921 (E_RNA) where: Base-Base interactions energy: -661.021 where: short stacking energy: -273.335 Base-Backbone interact. energy: -2.232 local terms energy: -318.106937 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: -221.400 (S_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: 342 Temperature: 1.300000 Total energy: -1158.894347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.894347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.294347 (E_RNA) where: Base-Base interactions energy: -671.752 where: short stacking energy: -272.555 Base-Backbone interact. energy: 3.338 local terms energy: -270.879673 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: -219.600 (S_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: -1129.987229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.987229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.187229 (E_RNA) where: Base-Base interactions energy: -628.540 where: short stacking energy: -273.290 Base-Backbone interact. energy: -0.828 local terms energy: -282.818892 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1433.588827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.588827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.188827 (E_RNA) where: Base-Base interactions energy: -826.356 where: short stacking energy: -366.799 Base-Backbone interact. energy: -1.672 local terms energy: -384.160757 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -114.096 Dist. restrs. and SS energy: -221.400 (S_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: 343 Temperature: 0.950000 Total energy: -1435.797407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.797407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.397407 (E_RNA) where: Base-Base interactions energy: -839.373 where: short stacking energy: -373.734 Base-Backbone interact. energy: -2.502 local terms energy: -372.522158 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -76.376 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -109.308 Dist. restrs. and SS energy: -221.400 (S_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: 343 Temperature: 1.000000 Total energy: -1395.575693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.575693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.775693 (E_RNA) where: Base-Base interactions energy: -814.997 where: short stacking energy: -369.261 Base-Backbone interact. energy: -0.331 local terms energy: -362.448004 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -112.093 Dist. restrs. and SS energy: -217.800 (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: 343 Temperature: 1.050000 Total energy: -1347.171979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.371979 (E_RNA) where: Base-Base interactions energy: -795.208 where: short stacking energy: -320.151 Base-Backbone interact. energy: -0.592 local terms energy: -333.572355 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: -217.800 (S_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: 343 Temperature: 1.100000 Total energy: -1308.340079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.740079 (E_RNA) where: Base-Base interactions energy: -750.819 where: short stacking energy: -327.122 Base-Backbone interact. energy: -1.350 local terms energy: -336.571091 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -103.952 Dist. restrs. and SS energy: -219.600 (S_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: 343 Temperature: 1.150000 Total energy: -1302.579930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.579930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.179930 (E_RNA) where: Base-Base interactions energy: -745.553 where: short stacking energy: -317.918 Base-Backbone interact. energy: -1.165 local terms energy: -334.461773 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -97.807 Dist. restrs. and SS energy: -221.400 (S_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: 343 Temperature: 1.200000 Total energy: -1222.698672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.698672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.298672 (E_RNA) where: Base-Base interactions energy: -680.207 where: short stacking energy: -297.679 Base-Backbone interact. energy: -0.580 local terms energy: -320.512422 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: -221.400 (S_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: 343 Temperature: 1.250000 Total energy: -1187.029993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.029993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.829993 (E_RNA) where: Base-Base interactions energy: -689.808 where: short stacking energy: -287.435 Base-Backbone interact. energy: -0.153 local terms energy: -273.869160 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -82.457 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1170.110762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.110762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.310762 (E_RNA) where: Base-Base interactions energy: -662.806 where: short stacking energy: -276.605 Base-Backbone interact. energy: 0.670 local terms energy: -290.175282 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: -217.800 (S_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: -1115.754034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.754034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.354034 (E_RNA) where: Base-Base interactions energy: -637.270 where: short stacking energy: -247.875 Base-Backbone interact. energy: -3.108 local terms energy: -262.975582 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1446.886245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.886245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.286245 (E_RNA) where: Base-Base interactions energy: -829.520 where: short stacking energy: -378.708 Base-Backbone interact. energy: -2.180 local terms energy: -395.585657 where: bonds (distance) C4'-P energy: -69.358 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -78.815 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -114.609 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1412.663033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.663033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.463033 (E_RNA) where: Base-Base interactions energy: -819.512 where: short stacking energy: -353.822 Base-Backbone interact. energy: -2.943 local terms energy: -367.008552 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -78.170 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -107.301 Dist. restrs. and SS energy: -223.200 (S_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: 344 Temperature: 1.000000 Total energy: -1393.853689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.853689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.653689 (E_RNA) where: Base-Base interactions energy: -812.878 where: short stacking energy: -348.993 Base-Backbone interact. energy: -3.153 local terms energy: -354.622522 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -103.163 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1333.653975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.653975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.253975 (E_RNA) where: Base-Base interactions energy: -786.477 where: short stacking energy: -324.581 Base-Backbone interact. energy: -1.574 local terms energy: -324.202733 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -73.114 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -84.359 Dist. restrs. and SS energy: -221.400 (S_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: 344 Temperature: 1.100000 Total energy: -1297.692577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.692577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.492577 (E_RNA) where: Base-Base interactions energy: -745.536 where: short stacking energy: -293.975 Base-Backbone interact. energy: -0.643 local terms energy: -328.313396 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -89.478 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1262.675660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.675660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.075660 (E_RNA) where: Base-Base interactions energy: -716.739 where: short stacking energy: -315.799 Base-Backbone interact. energy: -0.498 local terms energy: -325.839096 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -96.881 Dist. restrs. and SS energy: -219.600 (S_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: 344 Temperature: 1.200000 Total energy: -1210.005386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.005386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.405386 (E_RNA) where: Base-Base interactions energy: -679.025 where: short stacking energy: -287.138 Base-Backbone interact. energy: -0.517 local terms energy: -319.863136 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -86.101 Dist. restrs. and SS energy: -210.600 (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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1216.633712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.633712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.233712 (E_RNA) where: Base-Base interactions energy: -698.932 where: short stacking energy: -286.088 Base-Backbone interact. energy: -1.941 local terms energy: -294.360418 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -81.018 Dist. restrs. and SS energy: -221.400 (S_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: 344 Temperature: 1.300000 Total energy: -1153.719178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.719178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.519178 (E_RNA) where: Base-Base interactions energy: -639.916 where: short stacking energy: -258.399 Base-Backbone interact. energy: -2.561 local terms energy: -288.042020 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -223.200 (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: 344 Temperature: 1.350000 Total energy: -1147.447501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.447501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.047501 (E_RNA) where: Base-Base interactions energy: -653.573 where: short stacking energy: -273.079 Base-Backbone interact. energy: -3.411 local terms energy: -269.063536 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -72.624 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1436.188759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.188759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.988759 (E_RNA) where: Base-Base interactions energy: -845.925 where: short stacking energy: -376.807 Base-Backbone interact. energy: -3.176 local terms energy: -363.887286 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -105.967 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1408.012763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.012763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.812763 (E_RNA) where: Base-Base interactions energy: -812.302 where: short stacking energy: -360.138 Base-Backbone interact. energy: -0.917 local terms energy: -371.593454 where: bonds (distance) C4'-P energy: -73.068 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -109.970 Dist. restrs. and SS energy: -223.200 (S_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: 345 Temperature: 1.000000 Total energy: -1403.682298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.682298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.482298 (E_RNA) where: Base-Base interactions energy: -815.617 where: short stacking energy: -364.427 Base-Backbone interact. energy: -0.437 local terms energy: -364.428142 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1319.872830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.872830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.472830 (E_RNA) where: Base-Base interactions energy: -762.062 where: short stacking energy: -327.255 Base-Backbone interact. energy: -1.483 local terms energy: -334.928119 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: -221.400 (S_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: -1348.038201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.038201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.438201 (E_RNA) where: Base-Base interactions energy: -807.337 where: short stacking energy: -336.156 Base-Backbone interact. energy: -0.775 local terms energy: -320.326279 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -90.916 Dist. restrs. and SS energy: -219.600 (S_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: 345 Temperature: 1.150000 Total energy: -1290.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.632272 (E_RNA) where: Base-Base interactions energy: -742.548 where: short stacking energy: -313.230 Base-Backbone interact. energy: 2.012 local terms energy: -330.096107 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -96.935 Dist. restrs. and SS energy: -219.600 (S_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: 345 Temperature: 1.200000 Total energy: -1232.244669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.244669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.644669 (E_RNA) where: Base-Base interactions energy: -716.800 where: short stacking energy: -297.421 Base-Backbone interact. energy: 1.933 local terms energy: -297.777574 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -86.609 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1224.707083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.707083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.507083 (E_RNA) where: Base-Base interactions energy: -699.288 where: short stacking energy: -298.209 Base-Backbone interact. energy: -0.957 local terms energy: -310.262578 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1147.194161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.194161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.194161 (E_RNA) where: Base-Base interactions energy: -648.944 where: short stacking energy: -273.955 Base-Backbone interact. energy: -1.258 local terms energy: -280.991867 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: -216.000 (S_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: 345 Temperature: 1.350000 Total energy: -1150.409084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.409084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.009084 (E_RNA) where: Base-Base interactions energy: -657.672 where: short stacking energy: -275.007 Base-Backbone interact. energy: 2.345 local terms energy: -282.682303 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1437.614294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.614294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.214294 (E_RNA) where: Base-Base interactions energy: -854.886 where: short stacking energy: -352.894 Base-Backbone interact. energy: -1.266 local terms energy: -360.061863 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -104.520 Dist. restrs. and SS energy: -221.400 (S_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: 346 Temperature: 0.950000 Total energy: -1416.571807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.571807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.171807 (E_RNA) where: Base-Base interactions energy: -832.277 where: short stacking energy: -368.022 Base-Backbone interact. energy: -0.753 local terms energy: -362.141821 where: bonds (distance) C4'-P energy: -71.538 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -100.392 Dist. restrs. and SS energy: -221.400 (S_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: 346 Temperature: 1.000000 Total energy: -1398.612973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.612973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.412973 (E_RNA) where: Base-Base interactions energy: -814.032 where: short stacking energy: -349.415 Base-Backbone interact. energy: -2.544 local terms energy: -358.836684 where: bonds (distance) C4'-P energy: -62.925 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -106.656 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1301.757348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.757348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.357348 (E_RNA) where: Base-Base interactions energy: -757.656 where: short stacking energy: -321.173 Base-Backbone interact. energy: -2.048 local terms energy: -320.653718 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: -221.400 (S_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: -1318.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.500359 (E_RNA) where: Base-Base interactions energy: -791.076 where: short stacking energy: -326.822 Base-Backbone interact. energy: -0.532 local terms energy: -312.892836 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -86.121 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1303.525046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.525046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.925046 (E_RNA) where: Base-Base interactions energy: -742.720 where: short stacking energy: -320.020 Base-Backbone interact. energy: -1.074 local terms energy: -340.130999 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -100.676 Dist. restrs. and SS energy: -219.600 (S_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: 346 Temperature: 1.200000 Total energy: -1245.971978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.971978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.771978 (E_RNA) where: Base-Base interactions energy: -734.258 where: short stacking energy: -320.952 Base-Backbone interact. energy: -1.382 local terms energy: -296.132475 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: -214.200 (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: 346 Temperature: 1.250000 Total energy: -1226.879270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.879270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.479270 (E_RNA) where: Base-Base interactions energy: -721.956 where: short stacking energy: -309.578 Base-Backbone interact. energy: -2.549 local terms energy: -289.974227 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -95.712 Dist. restrs. and SS energy: -212.400 (S_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: -1170.806560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.806560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.206560 (E_RNA) where: Base-Base interactions energy: -678.302 where: short stacking energy: -278.051 Base-Backbone interact. energy: 0.154 local terms energy: -273.058350 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: -219.600 (S_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: 346 Temperature: 1.350000 Total energy: -1164.417093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.417093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.617093 (E_RNA) where: Base-Base interactions energy: -668.529 where: short stacking energy: -277.728 Base-Backbone interact. energy: -0.252 local terms energy: -277.836765 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1433.029871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.029871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.829871 (E_RNA) where: Base-Base interactions energy: -852.588 where: short stacking energy: -370.487 Base-Backbone interact. energy: -0.361 local terms energy: -356.881206 where: bonds (distance) C4'-P energy: -66.108 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -108.602 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1418.888626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.888626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.488626 (E_RNA) where: Base-Base interactions energy: -828.398 where: short stacking energy: -354.900 Base-Backbone interact. energy: -1.298 local terms energy: -367.792671 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -60.655 tors. eta vs tors. theta energy: -106.123 Dist. restrs. and SS energy: -221.400 (S_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: 347 Temperature: 1.000000 Total energy: -1383.310097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.310097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.910097 (E_RNA) where: Base-Base interactions energy: -799.299 where: short stacking energy: -349.764 Base-Backbone interact. energy: -0.615 local terms energy: -361.996833 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -108.485 Dist. restrs. and SS energy: -221.400 (S_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: -1301.866197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.866197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.666197 (E_RNA) where: Base-Base interactions energy: -756.394 where: short stacking energy: -314.492 Base-Backbone interact. energy: -0.756 local terms energy: -321.516208 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1288.609874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.609874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.009874 (E_RNA) where: Base-Base interactions energy: -724.170 where: short stacking energy: -326.103 Base-Backbone interact. energy: -2.109 local terms energy: -342.730982 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: -219.600 (S_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: 347 Temperature: 1.150000 Total energy: -1285.808066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.808066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.208066 (E_RNA) where: Base-Base interactions energy: -739.450 where: short stacking energy: -318.342 Base-Backbone interact. energy: -0.618 local terms energy: -326.139861 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -97.523 Dist. restrs. and SS energy: -219.600 (S_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: 347 Temperature: 1.200000 Total energy: -1270.127791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.727791 (E_RNA) where: Base-Base interactions energy: -754.316 where: short stacking energy: -311.804 Base-Backbone interact. energy: -1.029 local terms energy: -293.383152 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -86.234 Dist. restrs. and SS energy: -221.400 (S_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: 347 Temperature: 1.250000 Total energy: -1211.524143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.524143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.324143 (E_RNA) where: Base-Base interactions energy: -685.791 where: short stacking energy: -278.364 Base-Backbone interact. energy: 0.377 local terms energy: -302.910788 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: -223.200 (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: 347 Temperature: 1.300000 Total energy: -1181.092712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.092712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.892712 (E_RNA) where: Base-Base interactions energy: -667.011 where: short stacking energy: -265.365 Base-Backbone interact. energy: 2.186 local terms energy: -293.068499 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -223.200 (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: 347 Temperature: 1.350000 Total energy: -1152.340854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.340854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.340854 (E_RNA) where: Base-Base interactions energy: -624.186 where: short stacking energy: -258.202 Base-Backbone interact. energy: -1.609 local terms energy: -310.546186 where: bonds (distance) C4'-P energy: -66.767 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -70.418 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1437.915188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.915188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.315188 (E_RNA) where: Base-Base interactions energy: -849.931 where: short stacking energy: -368.648 Base-Backbone interact. energy: -2.458 local terms energy: -365.926378 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -76.784 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -108.125 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1409.245106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.245106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.845106 (E_RNA) where: Base-Base interactions energy: -818.195 where: short stacking energy: -359.826 Base-Backbone interact. energy: -2.627 local terms energy: -367.022618 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -112.373 Dist. restrs. and SS energy: -221.400 (S_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: 348 Temperature: 1.000000 Total energy: -1391.059135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.059135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.659135 (E_RNA) where: Base-Base interactions energy: -824.138 where: short stacking energy: -358.244 Base-Backbone interact. energy: -1.200 local terms energy: -344.321084 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -106.618 Dist. restrs. and SS energy: -221.400 (S_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: 348 Temperature: 1.050000 Total energy: -1320.104649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.104649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.504649 (E_RNA) where: Base-Base interactions energy: -760.038 where: short stacking energy: -324.680 Base-Backbone interact. energy: -1.967 local terms energy: -338.499402 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1314.917288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.917288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.517288 (E_RNA) where: Base-Base interactions energy: -752.363 where: short stacking energy: -325.057 Base-Backbone interact. energy: -0.904 local terms energy: -340.250182 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -97.211 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1270.988169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.988169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.188169 (E_RNA) where: Base-Base interactions energy: -734.786 where: short stacking energy: -317.456 Base-Backbone interact. energy: -1.066 local terms energy: -317.336323 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -91.965 Dist. restrs. and SS energy: -217.800 (S_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: 348 Temperature: 1.200000 Total energy: -1226.956579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.956579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.956579 (E_RNA) where: Base-Base interactions energy: -709.353 where: short stacking energy: -299.085 Base-Backbone interact. energy: -0.947 local terms energy: -300.656499 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -216.000 (S_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: 348 Temperature: 1.250000 Total energy: -1194.031062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.031062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.431062 (E_RNA) where: Base-Base interactions energy: -657.165 where: short stacking energy: -271.520 Base-Backbone interact. energy: -1.377 local terms energy: -315.889761 where: bonds (distance) C4'-P energy: -62.261 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: -219.600 (S_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: 348 Temperature: 1.300000 Total energy: -1160.066115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.066115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.666115 (E_RNA) where: Base-Base interactions energy: -669.406 where: short stacking energy: -276.576 Base-Backbone interact. energy: -2.417 local terms energy: -266.842879 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: -221.400 (S_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: 348 Temperature: 1.350000 Total energy: -1143.323842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.323842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.123842 (E_RNA) where: Base-Base interactions energy: -652.000 where: short stacking energy: -253.716 Base-Backbone interact. energy: 0.451 local terms energy: -277.574299 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: -214.200 (S_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: 349 Temperature: 0.900000 Total energy: -1463.340438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.340438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.140438 (E_RNA) where: Base-Base interactions energy: -852.204 where: short stacking energy: -379.234 Base-Backbone interact. energy: -3.597 local terms energy: -384.339908 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -110.301 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1425.060073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.060073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.860073 (E_RNA) where: Base-Base interactions energy: -836.770 where: short stacking energy: -372.020 Base-Backbone interact. energy: -0.912 local terms energy: -364.177891 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -110.653 Dist. restrs. and SS energy: -223.200 (S_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: 349 Temperature: 1.000000 Total energy: -1390.556781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.556781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.156781 (E_RNA) where: Base-Base interactions energy: -815.993 where: short stacking energy: -357.753 Base-Backbone interact. energy: -3.153 local terms energy: -350.011486 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -105.387 Dist. restrs. and SS energy: -221.400 (S_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: 349 Temperature: 1.050000 Total energy: -1329.129741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.129741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.729741 (E_RNA) where: Base-Base interactions energy: -762.643 where: short stacking energy: -334.321 Base-Backbone interact. energy: -1.835 local terms energy: -343.251554 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -103.538 Dist. restrs. and SS energy: -221.400 (S_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: 349 Temperature: 1.100000 Total energy: -1317.061336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.061336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.661336 (E_RNA) where: Base-Base interactions energy: -775.142 where: short stacking energy: -332.425 Base-Backbone interact. energy: 0.875 local terms energy: -321.393931 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1243.682896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.682896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.682896 (E_RNA) where: Base-Base interactions energy: -695.518 where: short stacking energy: -298.646 Base-Backbone interact. energy: -0.983 local terms energy: -331.181741 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -71.740 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: -216.000 (S_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: 349 Temperature: 1.200000 Total energy: -1233.972612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.972612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.572612 (E_RNA) where: Base-Base interactions energy: -710.282 where: short stacking energy: -300.513 Base-Backbone interact. energy: -1.550 local terms energy: -300.740436 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -87.025 Dist. restrs. and SS energy: -221.400 (S_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: 349 Temperature: 1.250000 Total energy: -1235.960998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.960998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.160998 (E_RNA) where: Base-Base interactions energy: -705.820 where: short stacking energy: -305.324 Base-Backbone interact. energy: -1.089 local terms energy: -311.252083 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -87.511 Dist. restrs. and SS energy: -217.800 (S_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: 349 Temperature: 1.300000 Total energy: -1141.253470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.253470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.053470 (E_RNA) where: Base-Base interactions energy: -649.948 where: short stacking energy: -263.957 Base-Backbone interact. energy: -1.025 local terms energy: -276.080278 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1150.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.780402 (E_RNA) where: Base-Base interactions energy: -636.602 where: short stacking energy: -252.900 Base-Backbone interact. energy: 0.097 local terms energy: -292.275663 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1438.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.837787 (E_RNA) where: Base-Base interactions energy: -834.965 where: short stacking energy: -362.717 Base-Backbone interact. energy: -0.547 local terms energy: -383.325619 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -109.455 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1420.317931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.317931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.917931 (E_RNA) where: Base-Base interactions energy: -834.565 where: short stacking energy: -358.139 Base-Backbone interact. energy: -2.578 local terms energy: -361.775092 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -113.927 Dist. restrs. and SS energy: -221.400 (S_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: 350 Temperature: 1.000000 Total energy: -1339.828680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.828680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.228680 (E_RNA) where: Base-Base interactions energy: -777.284 where: short stacking energy: -329.127 Base-Backbone interact. energy: -1.429 local terms energy: -341.515450 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1374.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.909422 (E_RNA) where: Base-Base interactions energy: -804.538 where: short stacking energy: -340.690 Base-Backbone interact. energy: -1.619 local terms energy: -346.752697 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -70.713 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -98.058 Dist. restrs. and SS energy: -221.400 (S_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: 350 Temperature: 1.100000 Total energy: -1321.425761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.425761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.025761 (E_RNA) where: Base-Base interactions energy: -763.458 where: short stacking energy: -318.195 Base-Backbone interact. energy: -2.066 local terms energy: -334.501852 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -97.939 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1258.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.843265 (E_RNA) where: Base-Base interactions energy: -709.321 where: short stacking energy: -311.862 Base-Backbone interact. energy: 0.874 local terms energy: -326.396071 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -72.243 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -83.146 Dist. restrs. and SS energy: -223.200 (S_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: 350 Temperature: 1.200000 Total energy: -1217.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.945308 (E_RNA) where: Base-Base interactions energy: -702.062 where: short stacking energy: -292.379 Base-Backbone interact. energy: -1.862 local terms energy: -299.021085 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1245.878018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.878018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.078018 (E_RNA) where: Base-Base interactions energy: -715.130 where: short stacking energy: -320.079 Base-Backbone interact. energy: -3.786 local terms energy: -309.162511 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: -217.800 (S_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: 350 Temperature: 1.300000 Total energy: -1146.060054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.060054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.660054 (E_RNA) where: Base-Base interactions energy: -650.837 where: short stacking energy: -264.734 Base-Backbone interact. energy: -1.682 local terms energy: -272.140917 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: -221.400 (S_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: 350 Temperature: 1.350000 Total energy: -1098.266992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.266992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.466992 (E_RNA) where: Base-Base interactions energy: -612.285 where: short stacking energy: -249.597 Base-Backbone interact. energy: -0.443 local terms energy: -267.738688 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1436.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.887487 (E_RNA) where: Base-Base interactions energy: -844.060 where: short stacking energy: -381.522 Base-Backbone interact. energy: -1.394 local terms energy: -371.433519 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -109.028 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1419.703858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.703858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.703858 (E_RNA) where: Base-Base interactions energy: -841.265 where: short stacking energy: -358.044 Base-Backbone interact. energy: -3.247 local terms energy: -359.192390 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -111.049 Dist. restrs. and SS energy: -216.000 (S_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: 351 Temperature: 1.000000 Total energy: -1349.781248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.781248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.181248 (E_RNA) where: Base-Base interactions energy: -780.919 where: short stacking energy: -324.916 Base-Backbone interact. energy: -0.825 local terms energy: -348.436318 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -68.844 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -96.323 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1347.252667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.252667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.052667 (E_RNA) where: Base-Base interactions energy: -774.608 where: short stacking energy: -332.834 Base-Backbone interact. energy: -2.817 local terms energy: -346.627767 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1354.407519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.407519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.007519 (E_RNA) where: Base-Base interactions energy: -788.891 where: short stacking energy: -332.682 Base-Backbone interact. energy: -1.823 local terms energy: -342.293189 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -104.580 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1260.081553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.081553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.681553 (E_RNA) where: Base-Base interactions energy: -723.718 where: short stacking energy: -318.320 Base-Backbone interact. energy: -0.313 local terms energy: -314.651207 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -94.434 Dist. restrs. and SS energy: -221.400 (S_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: 351 Temperature: 1.200000 Total energy: -1200.539173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.539173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.139173 (E_RNA) where: Base-Base interactions energy: -693.222 where: short stacking energy: -291.861 Base-Backbone interact. energy: -1.215 local terms energy: -284.701985 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: -221.400 (S_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: 351 Temperature: 1.250000 Total energy: -1256.731845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.731845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.931845 (E_RNA) where: Base-Base interactions energy: -735.377 where: short stacking energy: -304.846 Base-Backbone interact. energy: -0.686 local terms energy: -302.869085 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: -217.800 (S_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: 351 Temperature: 1.300000 Total energy: -1174.744397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.744397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.944397 (E_RNA) where: Base-Base interactions energy: -679.940 where: short stacking energy: -285.127 Base-Backbone interact. energy: -0.909 local terms energy: -276.095288 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: -217.800 (S_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: 351 Temperature: 1.350000 Total energy: -1121.998121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.998121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.198121 (E_RNA) where: Base-Base interactions energy: -633.219 where: short stacking energy: -259.967 Base-Backbone interact. energy: -0.928 local terms energy: -270.050469 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1453.583092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.583092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.983092 (E_RNA) where: Base-Base interactions energy: -862.858 where: short stacking energy: -366.882 Base-Backbone interact. energy: -1.290 local terms energy: -369.835022 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -107.051 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1405.327006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.327006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.927006 (E_RNA) where: Base-Base interactions energy: -819.728 where: short stacking energy: -354.465 Base-Backbone interact. energy: -2.161 local terms energy: -362.037395 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -79.195 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -107.092 Dist. restrs. and SS energy: -221.400 (S_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: 352 Temperature: 1.000000 Total energy: -1348.784923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.784923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.584923 (E_RNA) where: Base-Base interactions energy: -781.081 where: short stacking energy: -333.396 Base-Backbone interact. energy: -1.937 local terms energy: -342.567263 where: bonds (distance) C4'-P energy: -70.141 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -94.168 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1362.115154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.115154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.715154 (E_RNA) where: Base-Base interactions energy: -786.475 where: short stacking energy: -336.988 Base-Backbone interact. energy: -0.171 local terms energy: -354.069314 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -105.253 Dist. restrs. and SS energy: -221.400 (S_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: 352 Temperature: 1.100000 Total energy: -1300.959688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.959688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.559688 (E_RNA) where: Base-Base interactions energy: -741.633 where: short stacking energy: -323.931 Base-Backbone interact. energy: -1.280 local terms energy: -336.646715 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -73.042 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -93.940 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1244.761284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.761284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.161284 (E_RNA) where: Base-Base interactions energy: -718.072 where: short stacking energy: -315.174 Base-Backbone interact. energy: -2.669 local terms energy: -304.420602 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -91.306 Dist. restrs. and SS energy: -219.600 (S_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: 352 Temperature: 1.200000 Total energy: -1234.495927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.495927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.495927 (E_RNA) where: Base-Base interactions energy: -717.115 where: short stacking energy: -293.702 Base-Backbone interact. energy: -1.294 local terms energy: -300.086941 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: -216.000 (S_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: 352 Temperature: 1.250000 Total energy: -1198.805616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.805616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.805616 (E_RNA) where: Base-Base interactions energy: -700.874 where: short stacking energy: -292.751 Base-Backbone interact. energy: 0.640 local terms energy: -282.571563 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -216.000 (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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1198.295024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.295024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.895024 (E_RNA) where: Base-Base interactions energy: -690.221 where: short stacking energy: -288.692 Base-Backbone interact. energy: 6.047 local terms energy: -301.721027 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: -212.400 (S_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: 352 Temperature: 1.350000 Total energy: -1097.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.578073 (E_RNA) where: Base-Base interactions energy: -634.583 where: short stacking energy: -271.723 Base-Backbone interact. energy: 1.495 local terms energy: -252.489963 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1452.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.059277 (E_RNA) where: Base-Base interactions energy: -858.373 where: short stacking energy: -376.638 Base-Backbone interact. energy: -3.832 local terms energy: -368.854019 where: bonds (distance) C4'-P energy: -69.005 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -106.001 Dist. restrs. and SS energy: -221.400 (S_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: 353 Temperature: 0.950000 Total energy: -1420.942098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.942098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.342098 (E_RNA) where: Base-Base interactions energy: -823.793 where: short stacking energy: -370.996 Base-Backbone interact. energy: -1.339 local terms energy: -376.210039 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -111.914 Dist. restrs. and SS energy: -219.600 (S_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: 353 Temperature: 1.000000 Total energy: -1385.952312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.952312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.152312 (E_RNA) where: Base-Base interactions energy: -795.375 where: short stacking energy: -346.292 Base-Backbone interact. energy: -1.244 local terms energy: -371.533531 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -75.761 flat angles P-C4'-P energy: -54.932 tors. eta vs tors. theta energy: -105.775 Dist. restrs. and SS energy: -217.800 (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: 353 Temperature: 1.050000 Total energy: -1361.210377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.210377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.410377 (E_RNA) where: Base-Base interactions energy: -799.696 where: short stacking energy: -348.133 Base-Backbone interact. energy: -1.166 local terms energy: -342.548450 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -97.555 Dist. restrs. and SS energy: -217.800 (S_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: 353 Temperature: 1.100000 Total energy: -1281.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.489087 (E_RNA) where: Base-Base interactions energy: -737.036 where: short stacking energy: -312.260 Base-Backbone interact. energy: -1.554 local terms energy: -319.899293 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -80.869 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1260.260104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.260104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.060104 (E_RNA) where: Base-Base interactions energy: -731.496 where: short stacking energy: -321.206 Base-Backbone interact. energy: -1.613 local terms energy: -303.951807 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -91.157 Dist. restrs. and SS energy: -223.200 (S_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: 353 Temperature: 1.200000 Total energy: -1229.057255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.057255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.657255 (E_RNA) where: Base-Base interactions energy: -687.312 where: short stacking energy: -290.229 Base-Backbone interact. energy: -2.219 local terms energy: -318.126624 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -84.142 Dist. restrs. and SS energy: -221.400 (S_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: 353 Temperature: 1.250000 Total energy: -1191.116249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.116249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.916249 (E_RNA) where: Base-Base interactions energy: -674.164 where: short stacking energy: -277.338 Base-Backbone interact. energy: -2.130 local terms energy: -291.621336 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -88.472 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1170.952688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.952688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.952688 (E_RNA) where: Base-Base interactions energy: -670.221 where: short stacking energy: -282.105 Base-Backbone interact. energy: -1.792 local terms energy: -282.939928 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: -216.000 (S_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: 353 Temperature: 1.350000 Total energy: -1157.367902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.367902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.767902 (E_RNA) where: Base-Base interactions energy: -675.230 where: short stacking energy: -281.936 Base-Backbone interact. energy: -2.133 local terms energy: -260.404504 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1432.975805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.975805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.775805 (E_RNA) where: Base-Base interactions energy: -835.063 where: short stacking energy: -356.168 Base-Backbone interact. energy: -1.911 local terms energy: -372.801761 where: bonds (distance) C4'-P energy: -67.329 bonds (distance) P-C4' energy: -70.356 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -105.632 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1413.500535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.500535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.100535 (E_RNA) where: Base-Base interactions energy: -837.607 where: short stacking energy: -361.420 Base-Backbone interact. energy: -0.846 local terms energy: -353.648153 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -73.121 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -108.146 Dist. restrs. and SS energy: -221.400 (S_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: 354 Temperature: 1.000000 Total energy: -1370.823436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.823436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.223436 (E_RNA) where: Base-Base interactions energy: -797.833 where: short stacking energy: -341.096 Base-Backbone interact. energy: -1.691 local terms energy: -351.698862 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -74.162 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -97.525 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1350.292864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.292864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.692864 (E_RNA) where: Base-Base interactions energy: -783.105 where: short stacking energy: -329.812 Base-Backbone interact. energy: -0.684 local terms energy: -346.903713 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -76.375 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -91.969 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1276.142960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.142960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.142960 (E_RNA) where: Base-Base interactions energy: -733.116 where: short stacking energy: -312.095 Base-Backbone interact. energy: -2.158 local terms energy: -324.868865 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -67.594 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: -216.000 (S_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: 354 Temperature: 1.150000 Total energy: -1282.395371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.395371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.795371 (E_RNA) where: Base-Base interactions energy: -743.752 where: short stacking energy: -299.156 Base-Backbone interact. energy: -0.945 local terms energy: -318.099282 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -71.046 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: -219.600 (S_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: 354 Temperature: 1.200000 Total energy: -1239.927570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.927570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.327570 (E_RNA) where: Base-Base interactions energy: -701.023 where: short stacking energy: -306.682 Base-Backbone interact. energy: 0.661 local terms energy: -319.965746 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -71.454 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -81.590 Dist. restrs. and SS energy: -219.600 (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: 354 Temperature: 1.250000 Total energy: -1225.464977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.464977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.464977 (E_RNA) where: Base-Base interactions energy: -707.745 where: short stacking energy: -316.742 Base-Backbone interact. energy: -0.447 local terms energy: -301.273465 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: -216.000 (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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1174.896768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.896768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.296768 (E_RNA) where: Base-Base interactions energy: -670.034 where: short stacking energy: -279.363 Base-Backbone interact. energy: -1.270 local terms energy: -283.992944 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: -219.600 (S_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: 354 Temperature: 1.350000 Total energy: -1164.936939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.936939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.536939 (E_RNA) where: Base-Base interactions energy: -672.710 where: short stacking energy: -295.656 Base-Backbone interact. energy: -2.185 local terms energy: -277.642018 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1440.794432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.794432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.594432 (E_RNA) where: Base-Base interactions energy: -838.712 where: short stacking energy: -362.722 Base-Backbone interact. energy: -4.121 local terms energy: -374.761372 where: bonds (distance) C4'-P energy: -64.568 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -62.979 tors. eta vs tors. theta energy: -109.792 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1418.439815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.439815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.239815 (E_RNA) where: Base-Base interactions energy: -839.817 where: short stacking energy: -359.309 Base-Backbone interact. energy: -1.896 local terms energy: -353.527086 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -78.424 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -102.037 Dist. restrs. and SS energy: -223.200 (S_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: 355 Temperature: 1.000000 Total energy: -1389.656784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.656784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.256784 (E_RNA) where: Base-Base interactions energy: -811.556 where: short stacking energy: -349.421 Base-Backbone interact. energy: -0.302 local terms energy: -356.398654 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -105.872 Dist. restrs. and SS energy: -221.400 (S_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: 355 Temperature: 1.050000 Total energy: -1339.315825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.315825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.715825 (E_RNA) where: Base-Base interactions energy: -771.191 where: short stacking energy: -329.179 Base-Backbone interact. energy: -0.449 local terms energy: -348.076068 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -96.370 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1264.233992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.233992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.633992 (E_RNA) where: Base-Base interactions energy: -735.438 where: short stacking energy: -312.644 Base-Backbone interact. energy: 1.166 local terms energy: -310.361615 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -73.124 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -87.705 Dist. restrs. and SS energy: -219.600 (S_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: 355 Temperature: 1.150000 Total energy: -1280.595196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.595196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.595196 (E_RNA) where: Base-Base interactions energy: -745.086 where: short stacking energy: -311.148 Base-Backbone interact. energy: -2.086 local terms energy: -317.422444 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -87.791 Dist. restrs. and SS energy: -216.000 (S_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: 355 Temperature: 1.200000 Total energy: -1257.733956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.733956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.733956 (E_RNA) where: Base-Base interactions energy: -722.331 where: short stacking energy: -313.103 Base-Backbone interact. energy: -0.545 local terms energy: -318.857904 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -89.542 Dist. restrs. and SS energy: -216.000 (S_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: 355 Temperature: 1.250000 Total energy: -1185.778570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.778570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.378570 (E_RNA) where: Base-Base interactions energy: -675.450 where: short stacking energy: -291.541 Base-Backbone interact. energy: -1.918 local terms energy: -287.010306 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: -221.400 (S_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: 355 Temperature: 1.300000 Total energy: -1164.752797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.752797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.752797 (E_RNA) where: Base-Base interactions energy: -667.160 where: short stacking energy: -275.323 Base-Backbone interact. energy: -0.207 local terms energy: -281.386138 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: -216.000 (S_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: 355 Temperature: 1.350000 Total energy: -1140.623204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.623204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.223204 (E_RNA) where: Base-Base interactions energy: -658.646 where: short stacking energy: -261.551 Base-Backbone interact. energy: -1.050 local terms energy: -259.527541 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1425.047843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.047843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.647843 (E_RNA) where: Base-Base interactions energy: -838.509 where: short stacking energy: -356.729 Base-Backbone interact. energy: -1.221 local terms energy: -363.917228 where: bonds (distance) C4'-P energy: -61.642 bonds (distance) P-C4' energy: -69.116 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -50.991 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: -221.400 (S_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: 356 Temperature: 0.950000 Total energy: -1427.792086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.792086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.192086 (E_RNA) where: Base-Base interactions energy: -836.116 where: short stacking energy: -363.459 Base-Backbone interact. energy: 0.170 local terms energy: -372.245901 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -73.398 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: -219.600 (S_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: 356 Temperature: 1.000000 Total energy: -1390.582630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.582630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.182630 (E_RNA) where: Base-Base interactions energy: -820.988 where: short stacking energy: -346.403 Base-Backbone interact. energy: -1.953 local terms energy: -346.241762 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -70.216 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -104.291 Dist. restrs. and SS energy: -221.400 (S_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: 356 Temperature: 1.050000 Total energy: -1372.257516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.257516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.657516 (E_RNA) where: Base-Base interactions energy: -804.918 where: short stacking energy: -355.832 Base-Backbone interact. energy: -3.952 local terms energy: -343.787598 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -97.614 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1288.997469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.997469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.197469 (E_RNA) where: Base-Base interactions energy: -748.400 where: short stacking energy: -328.086 Base-Backbone interact. energy: -0.790 local terms energy: -322.007844 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: -217.800 (S_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: 356 Temperature: 1.150000 Total energy: -1220.697437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.697437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.897437 (E_RNA) where: Base-Base interactions energy: -706.836 where: short stacking energy: -298.233 Base-Backbone interact. energy: -0.990 local terms energy: -295.071320 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -75.414 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: -217.800 (S_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: 356 Temperature: 1.200000 Total energy: -1255.882014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.882014 (E_RNA) where: Base-Base interactions energy: -714.715 where: short stacking energy: -312.747 Base-Backbone interact. energy: -0.658 local terms energy: -324.508751 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -92.130 Dist. restrs. and SS energy: -216.000 (S_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: 356 Temperature: 1.250000 Total energy: -1184.867850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.867850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.667850 (E_RNA) where: Base-Base interactions energy: -687.281 where: short stacking energy: -281.009 Base-Backbone interact. energy: -1.121 local terms energy: -282.265433 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: -214.200 (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: 356 Temperature: 1.300000 Total energy: -1148.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.758789 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -275.921 Base-Backbone interact. energy: -0.753 local terms energy: -283.836909 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -70.444 Dist. restrs. and SS energy: -219.600 (S_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: 356 Temperature: 1.350000 Total energy: -1152.793791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.793791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.393791 (E_RNA) where: Base-Base interactions energy: -663.915 where: short stacking energy: -263.696 Base-Backbone interact. energy: -0.269 local terms energy: -267.209272 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1448.861246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.861246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.661246 (E_RNA) where: Base-Base interactions energy: -862.350 where: short stacking energy: -368.144 Base-Backbone interact. energy: -2.664 local terms energy: -360.647024 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -74.537 flat angles P-C4'-P energy: -54.059 tors. eta vs tors. theta energy: -108.164 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1426.142470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.142470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.742470 (E_RNA) where: Base-Base interactions energy: -841.963 where: short stacking energy: -361.358 Base-Backbone interact. energy: -0.550 local terms energy: -362.229388 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -108.108 Dist. restrs. and SS energy: -221.400 (S_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: 357 Temperature: 1.000000 Total energy: -1378.485047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.485047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.485047 (E_RNA) where: Base-Base interactions energy: -809.069 where: short stacking energy: -349.044 Base-Backbone interact. energy: -2.477 local terms energy: -350.939900 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -99.562 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1358.924701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.924701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.324701 (E_RNA) where: Base-Base interactions energy: -788.616 where: short stacking energy: -330.930 Base-Backbone interact. energy: 0.243 local terms energy: -350.952532 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -100.009 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1299.434270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.434270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.834270 (E_RNA) where: Base-Base interactions energy: -744.735 where: short stacking energy: -318.549 Base-Backbone interact. energy: -0.879 local terms energy: -334.220616 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -91.967 Dist. restrs. and SS energy: -219.600 (S_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: 357 Temperature: 1.150000 Total energy: -1240.711228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.711228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.311228 (E_RNA) where: Base-Base interactions energy: -709.482 where: short stacking energy: -298.117 Base-Backbone interact. energy: 0.536 local terms energy: -310.365563 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -221.400 (S_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: 357 Temperature: 1.200000 Total energy: -1269.320490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.320490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.920490 (E_RNA) where: Base-Base interactions energy: -744.830 where: short stacking energy: -314.312 Base-Backbone interact. energy: -0.968 local terms energy: -302.121639 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -89.544 Dist. restrs. and SS energy: -221.400 (S_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: 357 Temperature: 1.250000 Total energy: -1204.700472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.700472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.700472 (E_RNA) where: Base-Base interactions energy: -701.061 where: short stacking energy: -285.428 Base-Backbone interact. energy: 2.450 local terms energy: -290.088884 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1165.661854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.661854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.661854 (E_RNA) where: Base-Base interactions energy: -668.734 where: short stacking energy: -285.030 Base-Backbone interact. energy: -0.456 local terms energy: -280.471868 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -82.252 Dist. restrs. and SS energy: -216.000 (S_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: 357 Temperature: 1.350000 Total energy: -1147.824667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.824667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.024667 (E_RNA) where: Base-Base interactions energy: -650.717 where: short stacking energy: -272.569 Base-Backbone interact. energy: 0.177 local terms energy: -288.484241 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: -208.800 (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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1449.330530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.330530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.130530 (E_RNA) where: Base-Base interactions energy: -848.388 where: short stacking energy: -357.467 Base-Backbone interact. energy: -3.262 local terms energy: -374.480069 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -77.901 flat angles P-C4'-P energy: -59.703 tors. eta vs tors. theta energy: -107.301 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1412.915382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.915382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.515382 (E_RNA) where: Base-Base interactions energy: -844.971 where: short stacking energy: -366.551 Base-Backbone interact. energy: -1.223 local terms energy: -345.320919 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -105.373 Dist. restrs. and SS energy: -221.400 (S_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: 358 Temperature: 1.000000 Total energy: -1388.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.966338 (E_RNA) where: Base-Base interactions energy: -803.409 where: short stacking energy: -353.663 Base-Backbone interact. energy: -2.122 local terms energy: -359.435446 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -101.587 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1340.651725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.651725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.451725 (E_RNA) where: Base-Base interactions energy: -772.864 where: short stacking energy: -321.241 Base-Backbone interact. energy: -0.813 local terms energy: -343.774770 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -94.151 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1320.881886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.881886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.481886 (E_RNA) where: Base-Base interactions energy: -772.270 where: short stacking energy: -331.128 Base-Backbone interact. energy: -1.298 local terms energy: -325.913329 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -82.921 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1238.073772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.073772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.073772 (E_RNA) where: Base-Base interactions energy: -718.463 where: short stacking energy: -301.112 Base-Backbone interact. energy: 0.120 local terms energy: -303.730613 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -216.000 (S_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: 358 Temperature: 1.200000 Total energy: -1254.977158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.977158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.577158 (E_RNA) where: Base-Base interactions energy: -737.640 where: short stacking energy: -305.980 Base-Backbone interact. energy: -0.913 local terms energy: -304.024490 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -85.439 Dist. restrs. and SS energy: -212.400 (S_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: 358 Temperature: 1.250000 Total energy: -1213.781651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.781651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.781651 (E_RNA) where: Base-Base interactions energy: -690.727 where: short stacking energy: -298.268 Base-Backbone interact. energy: -1.854 local terms energy: -305.201493 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -91.022 Dist. restrs. and SS energy: -216.000 (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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1190.843842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.843842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.243842 (E_RNA) where: Base-Base interactions energy: -685.125 where: short stacking energy: -275.582 Base-Backbone interact. energy: -0.239 local terms energy: -285.879420 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: -219.600 (S_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: 358 Temperature: 1.350000 Total energy: -1157.725538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.725538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.325538 (E_RNA) where: Base-Base interactions energy: -657.767 where: short stacking energy: -284.126 Base-Backbone interact. energy: -0.566 local terms energy: -286.992751 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -73.248 Dist. restrs. and SS energy: -212.400 (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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1445.663483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.663483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.263483 (E_RNA) where: Base-Base interactions energy: -849.932 where: short stacking energy: -364.549 Base-Backbone interact. energy: -2.030 local terms energy: -372.301430 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -56.864 tors. eta vs tors. theta energy: -108.794 Dist. restrs. and SS energy: -221.400 (S_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: 359 Temperature: 0.950000 Total energy: -1408.577695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.177695 (E_RNA) where: Base-Base interactions energy: -823.308 where: short stacking energy: -364.362 Base-Backbone interact. energy: -1.119 local terms energy: -362.751166 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -115.689 Dist. restrs. and SS energy: -221.400 (S_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: 359 Temperature: 1.000000 Total energy: -1388.437488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.437488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.837488 (E_RNA) where: Base-Base interactions energy: -815.096 where: short stacking energy: -348.553 Base-Backbone interact. energy: -0.999 local terms energy: -352.742693 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -107.016 Dist. restrs. and SS energy: -219.600 (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: 359 Temperature: 1.050000 Total energy: -1339.656617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.656617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.256617 (E_RNA) where: Base-Base interactions energy: -769.832 where: short stacking energy: -322.957 Base-Backbone interact. energy: -1.929 local terms energy: -346.496005 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -97.975 Dist. restrs. and SS energy: -221.400 (S_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: 359 Temperature: 1.100000 Total energy: -1322.169862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.169862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.569862 (E_RNA) where: Base-Base interactions energy: -775.658 where: short stacking energy: -320.035 Base-Backbone interact. energy: 0.746 local terms energy: -327.657593 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -86.564 Dist. restrs. and SS energy: -219.600 (S_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: 359 Temperature: 1.150000 Total energy: -1259.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.750212 (E_RNA) where: Base-Base interactions energy: -711.352 where: short stacking energy: -299.817 Base-Backbone interact. energy: 0.441 local terms energy: -328.839557 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -88.426 Dist. restrs. and SS energy: -219.600 (S_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: 359 Temperature: 1.200000 Total energy: -1240.063416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.063416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.063416 (E_RNA) where: Base-Base interactions energy: -729.201 where: short stacking energy: -312.527 Base-Backbone interact. energy: -2.720 local terms energy: -292.142144 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: -216.000 (S_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: 359 Temperature: 1.250000 Total energy: -1212.853140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.853140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.253140 (E_RNA) where: Base-Base interactions energy: -696.655 where: short stacking energy: -298.672 Base-Backbone interact. energy: -1.244 local terms energy: -295.354777 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -85.328 Dist. restrs. and SS energy: -219.600 (S_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: 359 Temperature: 1.300000 Total energy: -1173.120594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.120594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.920594 (E_RNA) where: Base-Base interactions energy: -671.860 where: short stacking energy: -288.804 Base-Backbone interact. energy: -1.347 local terms energy: -285.713993 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1158.161470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.161470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.161470 (E_RNA) where: Base-Base interactions energy: -658.113 where: short stacking energy: -271.573 Base-Backbone interact. energy: -1.703 local terms energy: -282.345583 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -84.749 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1446.615100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.615100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.215100 (E_RNA) where: Base-Base interactions energy: -838.493 where: short stacking energy: -371.282 Base-Backbone interact. energy: -4.594 local terms energy: -382.128389 where: bonds (distance) C4'-P energy: -71.934 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -54.390 tors. eta vs tors. theta energy: -108.479 Dist. restrs. and SS energy: -221.400 (S_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: 360 Temperature: 0.950000 Total energy: -1417.452922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.452922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.052922 (E_RNA) where: Base-Base interactions energy: -840.886 where: short stacking energy: -366.095 Base-Backbone interact. energy: -0.364 local terms energy: -354.803272 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -69.575 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: -221.400 (S_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: 360 Temperature: 1.000000 Total energy: -1388.263880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.263880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.663880 (E_RNA) where: Base-Base interactions energy: -818.433 where: short stacking energy: -366.747 Base-Backbone interact. energy: -3.129 local terms energy: -347.102384 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1358.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.482556 (E_RNA) where: Base-Base interactions energy: -791.171 where: short stacking energy: -341.454 Base-Backbone interact. energy: -0.388 local terms energy: -348.922932 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -102.051 Dist. restrs. and SS energy: -217.800 (S_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: 360 Temperature: 1.100000 Total energy: -1290.847955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.847955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.647955 (E_RNA) where: Base-Base interactions energy: -753.955 where: short stacking energy: -315.228 Base-Backbone interact. energy: -1.947 local terms energy: -320.745083 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1273.309533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.309533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.309533 (E_RNA) where: Base-Base interactions energy: -740.040 where: short stacking energy: -326.288 Base-Backbone interact. energy: -0.358 local terms energy: -316.911643 where: bonds (distance) C4'-P energy: -63.071 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -94.376 Dist. restrs. and SS energy: -216.000 (S_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: -1264.359782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.359782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.359782 (E_RNA) where: Base-Base interactions energy: -741.930 where: short stacking energy: -308.032 Base-Backbone interact. energy: -0.005 local terms energy: -306.425040 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: -216.000 (S_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: 360 Temperature: 1.250000 Total energy: -1201.962455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.962455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.362455 (E_RNA) where: Base-Base interactions energy: -685.757 where: short stacking energy: -295.916 Base-Backbone interact. energy: -0.922 local terms energy: -295.683830 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -89.861 Dist. restrs. and SS energy: -219.600 (S_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: 360 Temperature: 1.300000 Total energy: -1195.541335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.541335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.341335 (E_RNA) where: Base-Base interactions energy: -692.491 where: short stacking energy: -282.479 Base-Backbone interact. energy: 5.560 local terms energy: -294.410188 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -214.200 (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: 360 Temperature: 1.350000 Total energy: -1151.792402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.792402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.192402 (E_RNA) where: Base-Base interactions energy: -645.894 where: short stacking energy: -278.575 Base-Backbone interact. energy: -0.306 local terms energy: -285.993092 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1437.610101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.610101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.410101 (E_RNA) where: Base-Base interactions energy: -854.025 where: short stacking energy: -359.021 Base-Backbone interact. energy: -2.272 local terms energy: -358.113788 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -102.772 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1427.586035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.586035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.186035 (E_RNA) where: Base-Base interactions energy: -844.762 where: short stacking energy: -366.975 Base-Backbone interact. energy: -1.533 local terms energy: -359.890984 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -78.117 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -107.382 Dist. restrs. and SS energy: -221.400 (S_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: 361 Temperature: 1.000000 Total energy: -1373.756467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.756467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.156467 (E_RNA) where: Base-Base interactions energy: -801.726 where: short stacking energy: -340.797 Base-Backbone interact. energy: -0.791 local terms energy: -351.639374 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -97.909 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1353.736910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.736910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.136910 (E_RNA) where: Base-Base interactions energy: -799.026 where: short stacking energy: -335.408 Base-Backbone interact. energy: -0.902 local terms energy: -334.208520 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -103.222 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1320.694878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.694878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.494878 (E_RNA) where: Base-Base interactions energy: -770.376 where: short stacking energy: -322.069 Base-Backbone interact. energy: -0.363 local terms energy: -326.756156 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1279.830505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.830505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.230505 (E_RNA) where: Base-Base interactions energy: -750.078 where: short stacking energy: -333.146 Base-Backbone interact. energy: 0.370 local terms energy: -310.522015 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -91.880 Dist. restrs. and SS energy: -219.600 (S_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: -1268.251695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.251695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.651695 (E_RNA) where: Base-Base interactions energy: -728.503 where: short stacking energy: -306.968 Base-Backbone interact. energy: -2.159 local terms energy: -317.989123 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -90.029 Dist. restrs. and SS energy: -219.600 (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: 361 Temperature: 1.250000 Total energy: -1171.181242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.181242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.581242 (E_RNA) where: Base-Base interactions energy: -654.897 where: short stacking energy: -280.667 Base-Backbone interact. energy: -0.836 local terms energy: -295.847643 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: -219.600 (S_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: 361 Temperature: 1.300000 Total energy: -1163.614937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.614937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.814937 (E_RNA) where: Base-Base interactions energy: -671.946 where: short stacking energy: -282.131 Base-Backbone interact. energy: -1.022 local terms energy: -272.847135 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: -217.800 (S_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: 361 Temperature: 1.350000 Total energy: -1134.934045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.934045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.334045 (E_RNA) where: Base-Base interactions energy: -640.205 where: short stacking energy: -260.491 Base-Backbone interact. energy: 0.219 local terms energy: -275.348133 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1443.684892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.684892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.084892 (E_RNA) where: Base-Base interactions energy: -843.390 where: short stacking energy: -355.752 Base-Backbone interact. energy: -1.250 local terms energy: -379.444869 where: bonds (distance) C4'-P energy: -71.849 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -100.970 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1425.779465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.379465 (E_RNA) where: Base-Base interactions energy: -845.930 where: short stacking energy: -363.211 Base-Backbone interact. energy: -2.335 local terms energy: -356.114562 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -102.232 Dist. restrs. and SS energy: -221.400 (S_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: -1370.667435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.267435 (E_RNA) where: Base-Base interactions energy: -807.298 where: short stacking energy: -331.653 Base-Backbone interact. energy: -2.478 local terms energy: -339.491656 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -97.024 Dist. restrs. and SS energy: -221.400 (S_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: -1374.082369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.882369 (E_RNA) where: Base-Base interactions energy: -789.279 where: short stacking energy: -345.422 Base-Backbone interact. energy: -2.292 local terms energy: -359.311727 where: bonds (distance) C4'-P energy: -73.497 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -99.008 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1341.842060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.842060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.442060 (E_RNA) where: Base-Base interactions energy: -786.937 where: short stacking energy: -336.146 Base-Backbone interact. energy: -1.469 local terms energy: -332.036806 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1287.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.565853 (E_RNA) where: Base-Base interactions energy: -733.724 where: short stacking energy: -319.585 Base-Backbone interact. energy: -2.334 local terms energy: -331.508154 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: -219.600 (S_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: 362 Temperature: 1.200000 Total energy: -1253.350840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.350840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.750840 (E_RNA) where: Base-Base interactions energy: -726.586 where: short stacking energy: -300.562 Base-Backbone interact. energy: -0.672 local terms energy: -306.493427 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: -219.600 (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: 362 Temperature: 1.250000 Total energy: -1193.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.672832 (E_RNA) where: Base-Base interactions energy: -662.798 where: short stacking energy: -278.607 Base-Backbone interact. energy: -0.381 local terms energy: -317.494462 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -82.559 Dist. restrs. and SS energy: -212.400 (S_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: 362 Temperature: 1.300000 Total energy: -1138.459036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.459036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.659036 (E_RNA) where: Base-Base interactions energy: -643.992 where: short stacking energy: -263.311 Base-Backbone interact. energy: 0.710 local terms energy: -277.377099 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: -217.800 (S_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: 362 Temperature: 1.350000 Total energy: -1136.059584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.059584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.459584 (E_RNA) where: Base-Base interactions energy: -637.664 where: short stacking energy: -269.661 Base-Backbone interact. energy: -1.308 local terms energy: -277.487642 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1438.754531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.754531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.554531 (E_RNA) where: Base-Base interactions energy: -844.908 where: short stacking energy: -364.744 Base-Backbone interact. energy: -2.496 local terms energy: -368.150490 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -110.051 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1418.679839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.679839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.279839 (E_RNA) where: Base-Base interactions energy: -820.836 where: short stacking energy: -357.475 Base-Backbone interact. energy: -2.852 local terms energy: -373.591178 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -108.296 Dist. restrs. and SS energy: -221.400 (S_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: 363 Temperature: 1.000000 Total energy: -1379.906942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.906942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.506942 (E_RNA) where: Base-Base interactions energy: -809.001 where: short stacking energy: -356.917 Base-Backbone interact. energy: -1.417 local terms energy: -348.088972 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -101.818 Dist. restrs. and SS energy: -221.400 (S_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: 363 Temperature: 1.050000 Total energy: -1378.654146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.654146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.454146 (E_RNA) where: Base-Base interactions energy: -794.666 where: short stacking energy: -339.504 Base-Backbone interact. energy: -0.846 local terms energy: -359.941781 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -101.146 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1334.979727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.979727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.179727 (E_RNA) where: Base-Base interactions energy: -769.160 where: short stacking energy: -341.242 Base-Backbone interact. energy: -1.608 local terms energy: -346.411963 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -54.788 tors. eta vs tors. theta energy: -94.414 Dist. restrs. and SS energy: -217.800 (S_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: 363 Temperature: 1.150000 Total energy: -1258.395716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.395716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.995716 (E_RNA) where: Base-Base interactions energy: -732.302 where: short stacking energy: -305.389 Base-Backbone interact. energy: 0.732 local terms energy: -314.425366 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -87.077 Dist. restrs. and SS energy: -212.400 (S_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: 363 Temperature: 1.200000 Total energy: -1208.794960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.794960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.194960 (E_RNA) where: Base-Base interactions energy: -710.236 where: short stacking energy: -302.520 Base-Backbone interact. energy: -1.316 local terms energy: -277.643743 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: -219.600 (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: 363 Temperature: 1.250000 Total energy: -1218.560347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.560347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.760347 (E_RNA) where: Base-Base interactions energy: -693.824 where: short stacking energy: -306.214 Base-Backbone interact. energy: -2.036 local terms energy: -304.899746 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: -217.800 (S_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: 363 Temperature: 1.300000 Total energy: -1151.906984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.906984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.506984 (E_RNA) where: Base-Base interactions energy: -664.590 where: short stacking energy: -283.510 Base-Backbone interact. energy: 1.453 local terms energy: -267.369907 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: -221.400 (S_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: 363 Temperature: 1.350000 Total energy: -1145.258429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.258429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.058429 (E_RNA) where: Base-Base interactions energy: -641.424 where: short stacking energy: -269.151 Base-Backbone interact. energy: -1.213 local terms energy: -288.420829 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: -214.200 (S_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: 364 Temperature: 0.900000 Total energy: -1446.244696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.244696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.844696 (E_RNA) where: Base-Base interactions energy: -856.454 where: short stacking energy: -375.093 Base-Backbone interact. energy: -2.151 local terms energy: -366.239774 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -109.576 Dist. restrs. and SS energy: -221.400 (S_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: 364 Temperature: 0.950000 Total energy: -1433.967101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.967101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.767101 (E_RNA) where: Base-Base interactions energy: -848.813 where: short stacking energy: -371.888 Base-Backbone interact. energy: -0.346 local terms energy: -361.607885 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -76.406 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -106.496 Dist. restrs. and SS energy: -223.200 (S_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: 364 Temperature: 1.000000 Total energy: -1380.491672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.491672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.291672 (E_RNA) where: Base-Base interactions energy: -798.967 where: short stacking energy: -355.420 Base-Backbone interact. energy: -1.050 local terms energy: -357.273852 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -52.580 tors. eta vs tors. theta energy: -108.922 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1361.560765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.560765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.560765 (E_RNA) where: Base-Base interactions energy: -806.091 where: short stacking energy: -348.698 Base-Backbone interact. energy: -2.571 local terms energy: -336.898110 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1330.340133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.340133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.140133 (E_RNA) where: Base-Base interactions energy: -758.022 where: short stacking energy: -318.685 Base-Backbone interact. energy: -0.830 local terms energy: -357.288035 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1268.354536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.354536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.154536 (E_RNA) where: Base-Base interactions energy: -746.285 where: short stacking energy: -323.682 Base-Backbone interact. energy: -1.009 local terms energy: -297.860508 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -69.344 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: -223.200 (S_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: -1247.167820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.167820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.167820 (E_RNA) where: Base-Base interactions energy: -720.927 where: short stacking energy: -311.706 Base-Backbone interact. energy: 0.060 local terms energy: -310.300919 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -89.484 Dist. restrs. and SS energy: -216.000 (S_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: 364 Temperature: 1.250000 Total energy: -1211.204889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.204889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.204889 (E_RNA) where: Base-Base interactions energy: -701.577 where: short stacking energy: -300.257 Base-Backbone interact. energy: -1.253 local terms energy: -292.375152 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1129.680889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.680889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.280889 (E_RNA) where: Base-Base interactions energy: -641.486 where: short stacking energy: -254.924 Base-Backbone interact. energy: -0.582 local terms energy: -275.212718 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -212.400 (S_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: 364 Temperature: 1.350000 Total energy: -1114.882275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.882275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.282275 (E_RNA) where: Base-Base interactions energy: -621.629 where: short stacking energy: -251.856 Base-Backbone interact. energy: -0.835 local terms energy: -272.818318 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1455.529453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.529453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.929453 (E_RNA) where: Base-Base interactions energy: -859.263 where: short stacking energy: -364.719 Base-Backbone interact. energy: -1.484 local terms energy: -375.182064 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -108.320 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1423.081365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.081365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.681365 (E_RNA) where: Base-Base interactions energy: -823.675 where: short stacking energy: -352.340 Base-Backbone interact. energy: -1.721 local terms energy: -376.285229 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -83.391 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -98.135 Dist. restrs. and SS energy: -221.400 (S_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: 365 Temperature: 1.000000 Total energy: -1386.239058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.239058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.039058 (E_RNA) where: Base-Base interactions energy: -803.709 where: short stacking energy: -345.642 Base-Backbone interact. energy: -0.785 local terms energy: -358.544915 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -73.562 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -102.373 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1354.980509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.980509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.980509 (E_RNA) where: Base-Base interactions energy: -800.309 where: short stacking energy: -341.158 Base-Backbone interact. energy: -1.162 local terms energy: -337.509990 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1326.835823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.835823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.435823 (E_RNA) where: Base-Base interactions energy: -774.596 where: short stacking energy: -328.459 Base-Backbone interact. energy: 0.973 local terms energy: -331.812066 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -99.830 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1279.848982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.848982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.448982 (E_RNA) where: Base-Base interactions energy: -733.818 where: short stacking energy: -315.305 Base-Backbone interact. energy: -2.267 local terms energy: -322.364293 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -88.009 Dist. restrs. and SS energy: -221.400 (S_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: -1242.291992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.291992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.091992 (E_RNA) where: Base-Base interactions energy: -711.506 where: short stacking energy: -286.859 Base-Backbone interact. energy: -0.405 local terms energy: -316.180571 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -71.217 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1227.761794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.761794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.761794 (E_RNA) where: Base-Base interactions energy: -707.923 where: short stacking energy: -303.562 Base-Backbone interact. energy: 0.175 local terms energy: -304.014188 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1142.824536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.824536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.424536 (E_RNA) where: Base-Base interactions energy: -617.024 where: short stacking energy: -275.668 Base-Backbone interact. energy: -1.128 local terms energy: -303.273221 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: -221.400 (S_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: 365 Temperature: 1.350000 Total energy: -1091.788193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.788193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.588193 (E_RNA) where: Base-Base interactions energy: -623.310 where: short stacking energy: -261.380 Base-Backbone interact. energy: -0.690 local terms energy: -253.588618 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: -214.200 (S_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: 366 Temperature: 0.900000 Total energy: -1452.436017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.436017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.236017 (E_RNA) where: Base-Base interactions energy: -871.727 where: short stacking energy: -363.248 Base-Backbone interact. energy: -1.942 local terms energy: -355.567238 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -103.043 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1425.153132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.153132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.553132 (E_RNA) where: Base-Base interactions energy: -843.626 where: short stacking energy: -356.340 Base-Backbone interact. energy: -1.436 local terms energy: -360.491175 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -70.189 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -105.460 Dist. restrs. and SS energy: -219.600 (S_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: 366 Temperature: 1.000000 Total energy: -1376.643920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.643920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.443920 (E_RNA) where: Base-Base interactions energy: -787.707 where: short stacking energy: -342.105 Base-Backbone interact. energy: 0.006 local terms energy: -365.743144 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -76.330 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -101.907 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1362.601784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.601784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.201784 (E_RNA) where: Base-Base interactions energy: -795.134 where: short stacking energy: -333.307 Base-Backbone interact. energy: -2.877 local terms energy: -343.190714 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -102.559 Dist. restrs. and SS energy: -221.400 (S_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: 366 Temperature: 1.100000 Total energy: -1316.995080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.995080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.795080 (E_RNA) where: Base-Base interactions energy: -768.954 where: short stacking energy: -329.296 Base-Backbone interact. energy: -0.407 local terms energy: -324.434901 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -96.534 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1272.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.891001 (E_RNA) where: Base-Base interactions energy: -744.442 where: short stacking energy: -309.856 Base-Backbone interact. energy: -2.767 local terms energy: -307.682315 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: -217.800 (S_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: 366 Temperature: 1.200000 Total energy: -1253.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.080956 (E_RNA) where: Base-Base interactions energy: -725.062 where: short stacking energy: -311.572 Base-Backbone interact. energy: -0.636 local terms energy: -311.383489 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: -216.000 (S_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: 366 Temperature: 1.250000 Total energy: -1193.570513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.970513 (E_RNA) where: Base-Base interactions energy: -681.395 where: short stacking energy: -285.443 Base-Backbone interact. energy: 3.216 local terms energy: -295.791852 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: -219.600 (S_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: 366 Temperature: 1.300000 Total energy: -1124.018704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.618704 (E_RNA) where: Base-Base interactions energy: -634.157 where: short stacking energy: -248.291 Base-Backbone interact. energy: -1.153 local terms energy: -276.309142 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: -212.400 (S_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: 366 Temperature: 1.350000 Total energy: -1136.917246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.917246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.117246 (E_RNA) where: Base-Base interactions energy: -644.853 where: short stacking energy: -259.578 Base-Backbone interact. energy: -2.392 local terms energy: -271.871668 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1445.648960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.648960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.248960 (E_RNA) where: Base-Base interactions energy: -841.745 where: short stacking energy: -357.444 Base-Backbone interact. energy: -1.957 local terms energy: -380.546934 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: -221.400 (S_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: -1433.793738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.793738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.993738 (E_RNA) where: Base-Base interactions energy: -851.729 where: short stacking energy: -351.547 Base-Backbone interact. energy: -0.898 local terms energy: -363.366916 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -77.810 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: -217.800 (S_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: 367 Temperature: 1.000000 Total energy: -1365.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.484759 (E_RNA) where: Base-Base interactions energy: -802.998 where: short stacking energy: -339.105 Base-Backbone interact. energy: -1.705 local terms energy: -340.781942 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -92.918 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1350.742483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.742483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.942483 (E_RNA) where: Base-Base interactions energy: -775.511 where: short stacking energy: -336.909 Base-Backbone interact. energy: -2.019 local terms energy: -355.413048 where: bonds (distance) C4'-P energy: -73.764 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: -217.800 (S_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: 367 Temperature: 1.100000 Total energy: -1351.535264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.535264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.135264 (E_RNA) where: Base-Base interactions energy: -814.188 where: short stacking energy: -345.564 Base-Backbone interact. energy: -0.801 local terms energy: -315.146629 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -95.290 Dist. restrs. and SS energy: -221.400 (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: 367 Temperature: 1.150000 Total energy: -1249.074993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.074993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.474993 (E_RNA) where: Base-Base interactions energy: -722.156 where: short stacking energy: -314.992 Base-Backbone interact. energy: -2.380 local terms energy: -304.938228 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: -219.600 (S_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: 367 Temperature: 1.200000 Total energy: -1221.985304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.985304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.585304 (E_RNA) where: Base-Base interactions energy: -701.614 where: short stacking energy: -295.154 Base-Backbone interact. energy: -0.647 local terms energy: -298.324645 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -88.832 Dist. restrs. and SS energy: -221.400 (S_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: 367 Temperature: 1.250000 Total energy: -1209.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.216948 (E_RNA) where: Base-Base interactions energy: -703.725 where: short stacking energy: -285.414 Base-Backbone interact. energy: 0.310 local terms energy: -286.802197 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: -219.600 (S_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: 367 Temperature: 1.300000 Total energy: -1171.398065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.398065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.798065 (E_RNA) where: Base-Base interactions energy: -673.310 where: short stacking energy: -289.390 Base-Backbone interact. energy: -1.740 local terms energy: -285.748010 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: -210.600 (S_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: 367 Temperature: 1.350000 Total energy: -1162.646804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.646804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.846804 (E_RNA) where: Base-Base interactions energy: -675.247 where: short stacking energy: -287.695 Base-Backbone interact. energy: -1.057 local terms energy: -277.542451 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: -208.800 (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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1449.546296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.546296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.346296 (E_RNA) where: Base-Base interactions energy: -852.875 where: short stacking energy: -364.676 Base-Backbone interact. energy: 0.645 local terms energy: -374.116346 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -106.114 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1418.962104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.962104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.562104 (E_RNA) where: Base-Base interactions energy: -839.339 where: short stacking energy: -353.184 Base-Backbone interact. energy: -1.907 local terms energy: -356.315162 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -104.798 Dist. restrs. and SS energy: -221.400 (S_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: 368 Temperature: 1.000000 Total energy: -1379.645224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.645224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.445224 (E_RNA) where: Base-Base interactions energy: -803.300 where: short stacking energy: -343.191 Base-Backbone interact. energy: -0.904 local terms energy: -352.241564 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -97.954 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1352.489219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.489219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.689219 (E_RNA) where: Base-Base interactions energy: -784.141 where: short stacking energy: -330.181 Base-Backbone interact. energy: -0.525 local terms energy: -350.024037 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -71.459 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -101.816 Dist. restrs. and SS energy: -217.800 (S_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: 368 Temperature: 1.100000 Total energy: -1350.484060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.484060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.084060 (E_RNA) where: Base-Base interactions energy: -779.374 where: short stacking energy: -332.863 Base-Backbone interact. energy: -2.824 local terms energy: -346.886862 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -76.194 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -96.368 Dist. restrs. and SS energy: -221.400 (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: 368 Temperature: 1.150000 Total energy: -1268.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.266353 (E_RNA) where: Base-Base interactions energy: -712.938 where: short stacking energy: -285.744 Base-Backbone interact. energy: -1.863 local terms energy: -334.465691 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: -219.600 (S_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: 368 Temperature: 1.200000 Total energy: -1276.598120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.598120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.398120 (E_RNA) where: Base-Base interactions energy: -742.306 where: short stacking energy: -304.525 Base-Backbone interact. energy: -0.527 local terms energy: -310.565088 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -71.340 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1224.794529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.794529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.994529 (E_RNA) where: Base-Base interactions energy: -708.765 where: short stacking energy: -297.344 Base-Backbone interact. energy: -0.517 local terms energy: -297.711828 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: -217.800 (S_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: 368 Temperature: 1.300000 Total energy: -1165.667262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.667262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.467262 (E_RNA) where: Base-Base interactions energy: -659.711 where: short stacking energy: -284.634 Base-Backbone interact. energy: 0.393 local terms energy: -292.149073 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: -214.200 (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: 368 Temperature: 1.350000 Total energy: -1174.337623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.337623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.337623 (E_RNA) where: Base-Base interactions energy: -650.188 where: short stacking energy: -270.299 Base-Backbone interact. energy: -1.497 local terms energy: -306.652007 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: -216.000 (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: 369 Temperature: 0.900000 Total energy: -1436.372156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.372156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.972156 (E_RNA) where: Base-Base interactions energy: -858.471 where: short stacking energy: -356.520 Base-Backbone interact. energy: -2.409 local terms energy: -354.091624 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -103.276 Dist. restrs. and SS energy: -221.400 (S_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: 369 Temperature: 0.950000 Total energy: -1421.458550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.458550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.258550 (E_RNA) where: Base-Base interactions energy: -837.402 where: short stacking energy: -357.452 Base-Backbone interact. energy: -1.980 local terms energy: -358.876735 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -103.043 Dist. restrs. and SS energy: -223.200 (S_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: 369 Temperature: 1.000000 Total energy: -1351.040479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.440479 (E_RNA) where: Base-Base interactions energy: -783.769 where: short stacking energy: -328.166 Base-Backbone interact. energy: -1.283 local terms energy: -346.388085 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -98.443 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1347.378912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.378912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.978912 (E_RNA) where: Base-Base interactions energy: -796.083 where: short stacking energy: -324.216 Base-Backbone interact. energy: -0.631 local terms energy: -329.264672 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -66.855 flat angles P-C4'-P energy: -54.680 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: -221.400 (S_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: 369 Temperature: 1.100000 Total energy: -1334.247718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.247718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.247718 (E_RNA) where: Base-Base interactions energy: -788.690 where: short stacking energy: -346.370 Base-Backbone interact. energy: 0.590 local terms energy: -330.147765 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -103.388 Dist. restrs. and SS energy: -216.000 (S_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: -1284.003894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.003894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.603894 (E_RNA) where: Base-Base interactions energy: -731.309 where: short stacking energy: -313.897 Base-Backbone interact. energy: -0.901 local terms energy: -330.393053 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -94.414 Dist. restrs. and SS energy: -221.400 (S_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: 369 Temperature: 1.200000 Total energy: -1262.252970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.052970 (E_RNA) where: Base-Base interactions energy: -723.890 where: short stacking energy: -321.166 Base-Backbone interact. energy: 0.857 local terms energy: -325.019079 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -96.788 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1197.077839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.077839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.677839 (E_RNA) where: Base-Base interactions energy: -665.466 where: short stacking energy: -254.634 Base-Backbone interact. energy: 1.267 local terms energy: -311.478877 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -68.995 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: -221.400 (S_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: 369 Temperature: 1.300000 Total energy: -1223.589486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.589486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.989486 (E_RNA) where: Base-Base interactions energy: -698.438 where: short stacking energy: -291.509 Base-Backbone interact. energy: -1.156 local terms energy: -304.394765 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -87.635 Dist. restrs. and SS energy: -219.600 (S_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: 369 Temperature: 1.350000 Total energy: -1162.184827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.184827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.784827 (E_RNA) where: Base-Base interactions energy: -660.984 where: short stacking energy: -273.052 Base-Backbone interact. energy: -1.203 local terms energy: -287.598676 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1434.347688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.347688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.747688 (E_RNA) where: Base-Base interactions energy: -851.575 where: short stacking energy: -365.701 Base-Backbone interact. energy: -1.343 local terms energy: -361.829338 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -80.532 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -104.814 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1433.658620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.658620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.058620 (E_RNA) where: Base-Base interactions energy: -845.045 where: short stacking energy: -358.810 Base-Backbone interact. energy: -3.507 local terms energy: -365.505850 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -79.949 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -105.095 Dist. restrs. and SS energy: -219.600 (S_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: 370 Temperature: 1.000000 Total energy: -1350.797105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.797105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.597105 (E_RNA) where: Base-Base interactions energy: -790.490 where: short stacking energy: -345.242 Base-Backbone interact. energy: -1.902 local terms energy: -335.205342 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -98.081 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1345.073915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.073915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.673915 (E_RNA) where: Base-Base interactions energy: -789.302 where: short stacking energy: -346.854 Base-Backbone interact. energy: 1.877 local terms energy: -336.249124 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: -221.400 (S_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: 370 Temperature: 1.100000 Total energy: -1352.368431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.368431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.168431 (E_RNA) where: Base-Base interactions energy: -786.172 where: short stacking energy: -336.651 Base-Backbone interact. energy: 1.343 local terms energy: -344.339418 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -99.761 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1283.193162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.193162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.793162 (E_RNA) where: Base-Base interactions energy: -748.656 where: short stacking energy: -320.442 Base-Backbone interact. energy: -1.186 local terms energy: -311.951707 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: -221.400 (S_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: 370 Temperature: 1.200000 Total energy: -1223.108464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.108464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.508464 (E_RNA) where: Base-Base interactions energy: -724.652 where: short stacking energy: -314.592 Base-Backbone interact. energy: 3.112 local terms energy: -281.968485 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -83.882 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1233.755416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.755416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.955416 (E_RNA) where: Base-Base interactions energy: -714.136 where: short stacking energy: -300.207 Base-Backbone interact. energy: -2.069 local terms energy: -299.751252 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: -217.800 (S_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: 370 Temperature: 1.300000 Total energy: -1170.545383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.545383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.345383 (E_RNA) where: Base-Base interactions energy: -666.734 where: short stacking energy: -287.477 Base-Backbone interact. energy: 0.637 local terms energy: -290.248406 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1168.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.350830 (E_RNA) where: Base-Base interactions energy: -685.113 where: short stacking energy: -285.998 Base-Backbone interact. energy: 0.575 local terms energy: -264.812126 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -80.669 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1449.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.756370 (E_RNA) where: Base-Base interactions energy: -863.962 where: short stacking energy: -369.085 Base-Backbone interact. energy: 2.206 local terms energy: -366.000373 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -108.812 Dist. restrs. and SS energy: -221.400 (S_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: 371 Temperature: 0.950000 Total energy: -1423.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.957730 (E_RNA) where: Base-Base interactions energy: -835.959 where: short stacking energy: -355.239 Base-Backbone interact. energy: 0.128 local terms energy: -366.126228 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -53.120 tors. eta vs tors. theta energy: -109.045 Dist. restrs. and SS energy: -221.400 (S_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: 371 Temperature: 1.000000 Total energy: -1377.404787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.404787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.204787 (E_RNA) where: Base-Base interactions energy: -804.832 where: short stacking energy: -336.499 Base-Backbone interact. energy: -0.700 local terms energy: -348.672877 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -70.897 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -100.238 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1369.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.565168 (E_RNA) where: Base-Base interactions energy: -803.921 where: short stacking energy: -342.150 Base-Backbone interact. energy: -3.222 local terms energy: -339.421558 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -103.566 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1331.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.378481 (E_RNA) where: Base-Base interactions energy: -774.954 where: short stacking energy: -307.562 Base-Backbone interact. energy: -0.955 local terms energy: -334.469204 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -65.406 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -98.965 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1281.019888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.019888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.819888 (E_RNA) where: Base-Base interactions energy: -736.898 where: short stacking energy: -323.015 Base-Backbone interact. energy: -1.418 local terms energy: -328.503739 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: -214.200 (S_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: -1236.497059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.497059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.697059 (E_RNA) where: Base-Base interactions energy: -713.443 where: short stacking energy: -307.007 Base-Backbone interact. energy: 0.665 local terms energy: -305.918297 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -73.141 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -217.800 (S_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: 371 Temperature: 1.250000 Total energy: -1189.825281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.825281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.625281 (E_RNA) where: Base-Base interactions energy: -670.641 where: short stacking energy: -279.526 Base-Backbone interact. energy: -0.479 local terms energy: -304.505548 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1210.788676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.788676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.388676 (E_RNA) where: Base-Base interactions energy: -682.601 where: short stacking energy: -294.138 Base-Backbone interact. energy: -1.469 local terms energy: -305.318298 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -67.603 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -86.366 Dist. restrs. and SS energy: -221.400 (S_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: 371 Temperature: 1.350000 Total energy: -1166.759295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.759295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.559295 (E_RNA) where: Base-Base interactions energy: -652.915 where: short stacking energy: -270.507 Base-Backbone interact. energy: -1.350 local terms energy: -298.294105 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: -214.200 (S_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: 372 Temperature: 0.900000 Total energy: -1436.931941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.931941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.531941 (E_RNA) where: Base-Base interactions energy: -837.697 where: short stacking energy: -365.532 Base-Backbone interact. energy: -2.449 local terms energy: -375.385944 where: bonds (distance) C4'-P energy: -69.853 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -56.016 tors. eta vs tors. theta energy: -107.198 Dist. restrs. and SS energy: -221.400 (S_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: 372 Temperature: 0.950000 Total energy: -1410.960758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.160758 (E_RNA) where: Base-Base interactions energy: -824.605 where: short stacking energy: -363.229 Base-Backbone interact. energy: -2.239 local terms energy: -366.316722 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -111.625 Dist. restrs. and SS energy: -217.800 (S_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: 372 Temperature: 1.000000 Total energy: -1371.224142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.224142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.424142 (E_RNA) where: Base-Base interactions energy: -803.923 where: short stacking energy: -341.203 Base-Backbone interact. energy: -0.669 local terms energy: -348.832365 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: -217.800 (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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1357.537556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.537556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.137556 (E_RNA) where: Base-Base interactions energy: -795.193 where: short stacking energy: -362.690 Base-Backbone interact. energy: -2.036 local terms energy: -338.908911 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -106.032 Dist. restrs. and SS energy: -221.400 (S_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: 372 Temperature: 1.100000 Total energy: -1286.446604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.446604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.246604 (E_RNA) where: Base-Base interactions energy: -745.237 where: short stacking energy: -319.230 Base-Backbone interact. energy: -0.330 local terms energy: -317.678999 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -86.025 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1330.803616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.803616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.803616 (E_RNA) where: Base-Base interactions energy: -788.476 where: short stacking energy: -333.977 Base-Backbone interact. energy: -3.202 local terms energy: -323.125883 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -94.947 Dist. restrs. and SS energy: -216.000 (S_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: 372 Temperature: 1.200000 Total energy: -1227.822095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.822095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.422095 (E_RNA) where: Base-Base interactions energy: -704.529 where: short stacking energy: -292.540 Base-Backbone interact. energy: -1.165 local terms energy: -300.728938 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: -221.400 (S_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: -1214.106950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.106950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.906950 (E_RNA) where: Base-Base interactions energy: -708.887 where: short stacking energy: -285.924 Base-Backbone interact. energy: -0.885 local terms energy: -290.134791 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -83.843 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1185.611693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.611693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.611693 (E_RNA) where: Base-Base interactions energy: -666.700 where: short stacking energy: -287.165 Base-Backbone interact. energy: 1.529 local terms energy: -304.440796 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: -216.000 (S_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: -1163.775516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.775516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.775516 (E_RNA) where: Base-Base interactions energy: -651.841 where: short stacking energy: -274.597 Base-Backbone interact. energy: 1.071 local terms energy: -297.006208 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -70.857 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -216.000 (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: 373 Temperature: 0.900000 Total energy: -1428.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.566667 (E_RNA) where: Base-Base interactions energy: -844.102 where: short stacking energy: -352.008 Base-Backbone interact. energy: -1.303 local terms energy: -360.161732 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -76.306 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1404.768680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.768680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.568680 (E_RNA) where: Base-Base interactions energy: -825.775 where: short stacking energy: -347.529 Base-Backbone interact. energy: -1.394 local terms energy: -354.399892 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -95.694 Dist. restrs. and SS energy: -223.200 (S_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: 373 Temperature: 1.000000 Total energy: -1376.694014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.694014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.294014 (E_RNA) where: Base-Base interactions energy: -799.864 where: short stacking energy: -341.265 Base-Backbone interact. energy: -1.441 local terms energy: -353.988761 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -70.903 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -101.987 Dist. restrs. and SS energy: -221.400 (S_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: 373 Temperature: 1.050000 Total energy: -1330.980698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.980698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.380698 (E_RNA) where: Base-Base interactions energy: -771.262 where: short stacking energy: -334.189 Base-Backbone interact. energy: -1.451 local terms energy: -338.667087 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -68.520 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -99.376 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1343.311965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.311965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.711965 (E_RNA) where: Base-Base interactions energy: -795.645 where: short stacking energy: -344.125 Base-Backbone interact. energy: -0.074 local terms energy: -327.993314 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -72.423 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -104.253 Dist. restrs. and SS energy: -219.600 (S_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: 373 Temperature: 1.150000 Total energy: -1275.571050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.571050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.171050 (E_RNA) where: Base-Base interactions energy: -726.479 where: short stacking energy: -301.899 Base-Backbone interact. energy: -2.516 local terms energy: -325.176063 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: -221.400 (S_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: 373 Temperature: 1.200000 Total energy: -1226.351755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.351755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.351755 (E_RNA) where: Base-Base interactions energy: -707.791 where: short stacking energy: -280.264 Base-Backbone interact. energy: 0.938 local terms energy: -303.498979 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: -216.000 (S_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: 373 Temperature: 1.250000 Total energy: -1214.370143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.370143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.770143 (E_RNA) where: Base-Base interactions energy: -683.395 where: short stacking energy: -298.052 Base-Backbone interact. energy: 3.198 local terms energy: -314.572487 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: -219.600 (S_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: -1162.613283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.613283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.213283 (E_RNA) where: Base-Base interactions energy: -671.671 where: short stacking energy: -268.351 Base-Backbone interact. energy: -1.548 local terms energy: -267.994549 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: -221.400 (S_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: 373 Temperature: 1.350000 Total energy: -1150.634323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.634323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.034323 (E_RNA) where: Base-Base interactions energy: -660.351 where: short stacking energy: -277.074 Base-Backbone interact. energy: -0.276 local terms energy: -270.407157 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -78.730 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1436.508293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.508293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.308293 (E_RNA) where: Base-Base interactions energy: -838.339 where: short stacking energy: -354.836 Base-Backbone interact. energy: -1.403 local terms energy: -373.565355 where: bonds (distance) C4'-P energy: -71.844 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -75.518 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -102.466 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1436.739204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.739204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.339204 (E_RNA) where: Base-Base interactions energy: -837.671 where: short stacking energy: -352.535 Base-Backbone interact. energy: 0.758 local terms energy: -378.426791 where: bonds (distance) C4'-P energy: -69.762 bonds (distance) P-C4' energy: -67.591 flat angles C4'-P-C4' energy: -75.202 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -112.562 Dist. restrs. and SS energy: -221.400 (S_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: 374 Temperature: 1.000000 Total energy: -1379.029827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.029827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.829827 (E_RNA) where: Base-Base interactions energy: -794.968 where: short stacking energy: -324.798 Base-Backbone interact. energy: -2.132 local terms energy: -358.730379 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1356.266105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.266105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.666105 (E_RNA) where: Base-Base interactions energy: -799.754 where: short stacking energy: -352.463 Base-Backbone interact. energy: 2.926 local terms energy: -339.837801 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -106.641 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1325.521243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.521243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.521243 (E_RNA) where: Base-Base interactions energy: -767.837 where: short stacking energy: -337.702 Base-Backbone interact. energy: -0.462 local terms energy: -341.222848 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: -216.000 (S_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: 374 Temperature: 1.150000 Total energy: -1278.156199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.156199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.356199 (E_RNA) where: Base-Base interactions energy: -737.825 where: short stacking energy: -311.442 Base-Backbone interact. energy: -2.430 local terms energy: -320.101940 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -98.809 Dist. restrs. and SS energy: -217.800 (S_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: 374 Temperature: 1.200000 Total energy: -1228.744729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.744729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.144729 (E_RNA) where: Base-Base interactions energy: -701.690 where: short stacking energy: -297.616 Base-Backbone interact. energy: 0.461 local terms energy: -307.915514 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1192.374417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.374417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.574417 (E_RNA) where: Base-Base interactions energy: -691.413 where: short stacking energy: -279.206 Base-Backbone interact. energy: 1.464 local terms energy: -284.625216 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: -217.800 (S_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: 374 Temperature: 1.300000 Total energy: -1165.574921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.574921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.374921 (E_RNA) where: Base-Base interactions energy: -668.642 where: short stacking energy: -274.286 Base-Backbone interact. energy: 0.298 local terms energy: -283.030762 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1165.618835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.618835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.618835 (E_RNA) where: Base-Base interactions energy: -635.400 where: short stacking energy: -262.873 Base-Backbone interact. energy: 0.374 local terms energy: -314.592739 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -61.876 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: -216.000 (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: 375 Temperature: 0.900000 Total energy: -1428.347700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.347700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.747700 (E_RNA) where: Base-Base interactions energy: -834.438 where: short stacking energy: -362.439 Base-Backbone interact. energy: -1.618 local terms energy: -372.691694 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -79.986 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1428.383956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.383956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.983956 (E_RNA) where: Base-Base interactions energy: -843.147 where: short stacking energy: -367.082 Base-Backbone interact. energy: -3.638 local terms energy: -360.199344 where: bonds (distance) C4'-P energy: -66.099 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -72.517 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -111.799 Dist. restrs. and SS energy: -221.400 (S_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: 375 Temperature: 1.000000 Total energy: -1353.563236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.563236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.963236 (E_RNA) where: Base-Base interactions energy: -788.094 where: short stacking energy: -334.366 Base-Backbone interact. energy: -0.975 local terms energy: -344.893857 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -83.749 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1345.852635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.852635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.052635 (E_RNA) where: Base-Base interactions energy: -782.527 where: short stacking energy: -348.418 Base-Backbone interact. energy: 1.325 local terms energy: -346.850402 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -72.486 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -99.587 Dist. restrs. and SS energy: -217.800 (S_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: 375 Temperature: 1.100000 Total energy: -1313.019075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.219075 (E_RNA) where: Base-Base interactions energy: -768.874 where: short stacking energy: -350.263 Base-Backbone interact. energy: -1.157 local terms energy: -325.187980 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -99.127 Dist. restrs. and SS energy: -217.800 (S_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: 375 Temperature: 1.150000 Total energy: -1238.264636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.264636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.464636 (E_RNA) where: Base-Base interactions energy: -702.165 where: short stacking energy: -275.598 Base-Backbone interact. energy: -3.793 local terms energy: -314.506152 where: bonds (distance) C4'-P energy: -62.665 bonds (distance) P-C4' energy: -64.027 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: -217.800 (S_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: 375 Temperature: 1.200000 Total energy: -1199.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.347867 (E_RNA) where: Base-Base interactions energy: -690.469 where: short stacking energy: -286.026 Base-Backbone interact. energy: -0.524 local terms energy: -298.354804 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -79.941 Dist. restrs. and SS energy: -210.600 (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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1231.626411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.626411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.426411 (E_RNA) where: Base-Base interactions energy: -697.885 where: short stacking energy: -296.478 Base-Backbone interact. energy: -0.872 local terms energy: -318.669489 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1129.044442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.044442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.044442 (E_RNA) where: Base-Base interactions energy: -625.014 where: short stacking energy: -267.664 Base-Backbone interact. energy: -0.395 local terms energy: -287.635508 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: -216.000 (S_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: 375 Temperature: 1.350000 Total energy: -1154.017220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.017220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.617220 (E_RNA) where: Base-Base interactions energy: -642.907 where: short stacking energy: -274.867 Base-Backbone interact. energy: -0.694 local terms energy: -298.016416 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1443.827663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.827663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.427663 (E_RNA) where: Base-Base interactions energy: -837.012 where: short stacking energy: -363.171 Base-Backbone interact. energy: -1.997 local terms energy: -383.418707 where: bonds (distance) C4'-P energy: -76.270 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: -221.400 (S_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: 376 Temperature: 0.950000 Total energy: -1435.406044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.406044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.006044 (E_RNA) where: Base-Base interactions energy: -844.620 where: short stacking energy: -366.294 Base-Backbone interact. energy: -0.553 local terms energy: -368.833972 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -109.074 Dist. restrs. and SS energy: -221.400 (S_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: 376 Temperature: 1.000000 Total energy: -1378.782092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.782092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.382092 (E_RNA) where: Base-Base interactions energy: -795.349 where: short stacking energy: -341.207 Base-Backbone interact. energy: -2.762 local terms energy: -359.270958 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -69.824 flat angles C4'-P-C4' energy: -71.718 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -101.260 Dist. restrs. and SS energy: -221.400 (S_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: 376 Temperature: 1.050000 Total energy: -1343.645855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.645855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.045855 (E_RNA) where: Base-Base interactions energy: -761.616 where: short stacking energy: -317.257 Base-Backbone interact. energy: -1.291 local terms energy: -361.138168 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -73.593 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1305.862549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.862549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.462549 (E_RNA) where: Base-Base interactions energy: -744.192 where: short stacking energy: -315.611 Base-Backbone interact. energy: -1.232 local terms energy: -339.038642 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -72.853 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -99.654 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1264.035753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.035753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.835753 (E_RNA) where: Base-Base interactions energy: -713.225 where: short stacking energy: -305.770 Base-Backbone interact. energy: -0.850 local terms energy: -326.760494 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -75.077 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: -223.200 (S_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: 376 Temperature: 1.200000 Total energy: -1225.963813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.963813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.163813 (E_RNA) where: Base-Base interactions energy: -712.981 where: short stacking energy: -298.551 Base-Backbone interact. energy: -0.933 local terms energy: -294.249721 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: -217.800 (S_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: 376 Temperature: 1.250000 Total energy: -1172.788570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.788570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.188570 (E_RNA) where: Base-Base interactions energy: -654.959 where: short stacking energy: -288.648 Base-Backbone interact. energy: 0.438 local terms energy: -307.667944 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: -210.600 (S_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: 376 Temperature: 1.300000 Total energy: -1193.133018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.133018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.333018 (E_RNA) where: Base-Base interactions energy: -682.438 where: short stacking energy: -300.217 Base-Backbone interact. energy: -1.606 local terms energy: -291.289015 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: -217.800 (S_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: 376 Temperature: 1.350000 Total energy: -1075.862409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.862409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.462409 (E_RNA) where: Base-Base interactions energy: -618.257 where: short stacking energy: -257.570 Base-Backbone interact. energy: 5.547 local terms energy: -250.751848 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1452.515595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.515595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.115595 (E_RNA) where: Base-Base interactions energy: -846.279 where: short stacking energy: -369.520 Base-Backbone interact. energy: -4.511 local terms energy: -380.326315 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -110.825 Dist. restrs. and SS energy: -221.400 (S_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: 377 Temperature: 0.950000 Total energy: -1429.621506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.621506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.821506 (E_RNA) where: Base-Base interactions energy: -837.289 where: short stacking energy: -351.661 Base-Backbone interact. energy: -3.521 local terms energy: -371.011343 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -53.672 tors. eta vs tors. theta energy: -109.552 Dist. restrs. and SS energy: -217.800 (S_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: 377 Temperature: 1.000000 Total energy: -1387.160699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.160699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.560699 (E_RNA) where: Base-Base interactions energy: -804.829 where: short stacking energy: -342.726 Base-Backbone interact. energy: -0.833 local terms energy: -361.899204 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -83.046 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -107.677 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1351.791518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.791518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.391518 (E_RNA) where: Base-Base interactions energy: -778.102 where: short stacking energy: -343.943 Base-Backbone interact. energy: -0.637 local terms energy: -351.652840 where: bonds (distance) C4'-P energy: -71.042 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -70.594 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -103.093 Dist. restrs. and SS energy: -221.400 (S_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: 377 Temperature: 1.100000 Total energy: -1322.834220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.834220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.834220 (E_RNA) where: Base-Base interactions energy: -764.864 where: short stacking energy: -325.870 Base-Backbone interact. energy: -0.518 local terms energy: -341.452585 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -60.219 tors. eta vs tors. theta energy: -92.008 Dist. restrs. and SS energy: -216.000 (S_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: 377 Temperature: 1.150000 Total energy: -1217.991138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.991138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.591138 (E_RNA) where: Base-Base interactions energy: -691.973 where: short stacking energy: -303.000 Base-Backbone interact. energy: -0.640 local terms energy: -303.978222 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: -221.400 (S_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: 377 Temperature: 1.200000 Total energy: -1218.169704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.169704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.369704 (E_RNA) where: Base-Base interactions energy: -686.601 where: short stacking energy: -295.786 Base-Backbone interact. energy: 2.959 local terms energy: -316.727343 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -87.783 Dist. restrs. and SS energy: -217.800 (S_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: 377 Temperature: 1.250000 Total energy: -1196.979732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.979732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.179732 (E_RNA) where: Base-Base interactions energy: -667.498 where: short stacking energy: -276.800 Base-Backbone interact. energy: -1.579 local terms energy: -310.103468 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -83.304 Dist. restrs. and SS energy: -217.800 (S_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: 377 Temperature: 1.300000 Total energy: -1123.250272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.250272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.850272 (E_RNA) where: Base-Base interactions energy: -639.463 where: short stacking energy: -265.578 Base-Backbone interact. energy: 1.145 local terms energy: -272.531976 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -63.919 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: -212.400 (S_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: 377 Temperature: 1.350000 Total energy: -1094.521098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.521098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.721098 (E_RNA) where: Base-Base interactions energy: -627.058 where: short stacking energy: -271.535 Base-Backbone interact. energy: -1.298 local terms energy: -257.365385 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: -208.800 (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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1435.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.722676 (E_RNA) where: Base-Base interactions energy: -841.078 where: short stacking energy: -363.603 Base-Backbone interact. energy: -1.286 local terms energy: -370.357992 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -112.244 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1424.228408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.228408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.028408 (E_RNA) where: Base-Base interactions energy: -837.921 where: short stacking energy: -353.519 Base-Backbone interact. energy: 0.081 local terms energy: -363.189102 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -80.808 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -105.905 Dist. restrs. and SS energy: -223.200 (S_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: 378 Temperature: 1.000000 Total energy: -1368.592280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.592280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.192280 (E_RNA) where: Base-Base interactions energy: -798.182 where: short stacking energy: -330.793 Base-Backbone interact. energy: -1.292 local terms energy: -347.718185 where: bonds (distance) C4'-P energy: -69.030 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -100.500 Dist. restrs. and SS energy: -221.400 (S_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: 378 Temperature: 1.050000 Total energy: -1347.659326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.659326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.059326 (E_RNA) where: Base-Base interactions energy: -782.050 where: short stacking energy: -336.108 Base-Backbone interact. energy: -1.923 local terms energy: -344.086411 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -97.812 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1338.002457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.002457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.002457 (E_RNA) where: Base-Base interactions energy: -782.166 where: short stacking energy: -335.928 Base-Backbone interact. energy: -0.074 local terms energy: -339.762239 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -96.391 Dist. restrs. and SS energy: -216.000 (S_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: 378 Temperature: 1.150000 Total energy: -1259.951740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.951740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.351740 (E_RNA) where: Base-Base interactions energy: -719.016 where: short stacking energy: -310.214 Base-Backbone interact. energy: -3.067 local terms energy: -318.269342 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -92.011 Dist. restrs. and SS energy: -219.600 (S_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: 378 Temperature: 1.200000 Total energy: -1209.701859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.701859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.701859 (E_RNA) where: Base-Base interactions energy: -707.677 where: short stacking energy: -289.350 Base-Backbone interact. energy: -1.062 local terms energy: -284.963364 where: bonds (distance) C4'-P energy: -58.568 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: -216.000 (S_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: 378 Temperature: 1.250000 Total energy: -1200.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.489189 (E_RNA) where: Base-Base interactions energy: -681.401 where: short stacking energy: -276.183 Base-Backbone interact. energy: -4.045 local terms energy: -304.042902 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: -210.600 (S_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: 378 Temperature: 1.300000 Total energy: -1115.126481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.126481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.926481 (E_RNA) where: Base-Base interactions energy: -637.195 where: short stacking energy: -272.207 Base-Backbone interact. energy: 1.614 local terms energy: -274.346110 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: -205.200 (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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1111.572058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.572058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.772058 (E_RNA) where: Base-Base interactions energy: -638.650 where: short stacking energy: -249.000 Base-Backbone interact. energy: -0.267 local terms energy: -254.855181 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: -217.800 (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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1450.602808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.602808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.002808 (E_RNA) where: Base-Base interactions energy: -849.283 where: short stacking energy: -357.259 Base-Backbone interact. energy: -1.343 local terms energy: -380.376779 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -112.243 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1409.024799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.024799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.624799 (E_RNA) where: Base-Base interactions energy: -825.960 where: short stacking energy: -351.181 Base-Backbone interact. energy: -1.367 local terms energy: -360.297768 where: bonds (distance) C4'-P energy: -73.127 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -102.569 Dist. restrs. and SS energy: -221.400 (S_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: 379 Temperature: 1.000000 Total energy: -1367.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.289303 (E_RNA) where: Base-Base interactions energy: -802.076 where: short stacking energy: -347.224 Base-Backbone interact. energy: 0.919 local terms energy: -345.131782 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -71.202 flat angles C4'-P-C4' energy: -76.113 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: -221.400 (S_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: 379 Temperature: 1.050000 Total energy: -1350.708104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.708104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.908104 (E_RNA) where: Base-Base interactions energy: -788.812 where: short stacking energy: -343.167 Base-Backbone interact. energy: -0.822 local terms energy: -343.274583 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -96.323 Dist. restrs. and SS energy: -217.800 (S_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: 379 Temperature: 1.100000 Total energy: -1329.193421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.193421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.993421 (E_RNA) where: Base-Base interactions energy: -773.811 where: short stacking energy: -339.380 Base-Backbone interact. energy: -0.959 local terms energy: -331.223454 where: bonds (distance) C4'-P energy: -61.425 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -74.511 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -97.190 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1292.382542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.382542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.382542 (E_RNA) where: Base-Base interactions energy: -732.751 where: short stacking energy: -323.049 Base-Backbone interact. energy: -0.706 local terms energy: -342.925576 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -94.306 Dist. restrs. and SS energy: -216.000 (S_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: 379 Temperature: 1.200000 Total energy: -1239.493191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.493191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.893191 (E_RNA) where: Base-Base interactions energy: -711.950 where: short stacking energy: -289.523 Base-Backbone interact. energy: -1.057 local terms energy: -306.886237 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1199.399709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.399709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.799709 (E_RNA) where: Base-Base interactions energy: -683.583 where: short stacking energy: -285.925 Base-Backbone interact. energy: -2.075 local terms energy: -294.141251 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -82.126 Dist. restrs. and SS energy: -219.600 (S_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: 379 Temperature: 1.300000 Total energy: -1137.622637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.622637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.022637 (E_RNA) where: Base-Base interactions energy: -653.880 where: short stacking energy: -271.964 Base-Backbone interact. energy: -0.532 local terms energy: -281.611227 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -81.796 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1093.517539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.517539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.117539 (E_RNA) where: Base-Base interactions energy: -598.243 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.224 local terms energy: -273.649853 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1455.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.776976 (E_RNA) where: Base-Base interactions energy: -848.052 where: short stacking energy: -358.632 Base-Backbone interact. energy: -1.793 local terms energy: -385.931329 where: bonds (distance) C4'-P energy: -64.261 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -112.948 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1420.412111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.412111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.212111 (E_RNA) where: Base-Base interactions energy: -844.666 where: short stacking energy: -360.982 Base-Backbone interact. energy: -0.978 local terms energy: -351.568333 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -79.790 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -106.289 Dist. restrs. and SS energy: -223.200 (S_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: 380 Temperature: 1.000000 Total energy: -1380.699850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.699850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.099850 (E_RNA) where: Base-Base interactions energy: -790.954 where: short stacking energy: -352.254 Base-Backbone interact. energy: -2.797 local terms energy: -367.349395 where: bonds (distance) C4'-P energy: -65.727 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -50.781 tors. eta vs tors. theta energy: -107.760 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1355.590626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.590626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.790626 (E_RNA) where: Base-Base interactions energy: -786.070 where: short stacking energy: -340.582 Base-Backbone interact. energy: -1.194 local terms energy: -350.526746 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -68.686 flat angles C4'-P-C4' energy: -74.129 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: -217.800 (S_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: 380 Temperature: 1.100000 Total energy: -1341.127696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.127696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.727696 (E_RNA) where: Base-Base interactions energy: -766.324 where: short stacking energy: -339.566 Base-Backbone interact. energy: -0.017 local terms energy: -353.386779 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -103.846 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1290.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.223821 (E_RNA) where: Base-Base interactions energy: -756.743 where: short stacking energy: -304.600 Base-Backbone interact. energy: -2.323 local terms energy: -310.158183 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -85.349 Dist. restrs. and SS energy: -221.400 (S_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: 380 Temperature: 1.200000 Total energy: -1228.919036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.919036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.119036 (E_RNA) where: Base-Base interactions energy: -702.684 where: short stacking energy: -296.509 Base-Backbone interact. energy: -1.035 local terms energy: -307.400815 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: -217.800 (S_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: 380 Temperature: 1.250000 Total energy: -1214.450430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.450430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.050430 (E_RNA) where: Base-Base interactions energy: -712.093 where: short stacking energy: -297.441 Base-Backbone interact. energy: -0.690 local terms energy: -289.266871 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: -212.400 (S_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: 380 Temperature: 1.300000 Total energy: -1159.025850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.025850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.425850 (E_RNA) where: Base-Base interactions energy: -651.058 where: short stacking energy: -273.130 Base-Backbone interact. energy: 0.127 local terms energy: -288.494825 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -219.600 (S_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: 380 Temperature: 1.350000 Total energy: -1086.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.066511 (E_RNA) where: Base-Base interactions energy: -598.973 where: short stacking energy: -265.821 Base-Backbone interact. energy: -2.028 local terms energy: -280.065711 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: -205.200 (S_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: 381 Temperature: 0.900000 Total energy: -1441.364315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.364315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.164315 (E_RNA) where: Base-Base interactions energy: -831.778 where: short stacking energy: -370.153 Base-Backbone interact. energy: -0.969 local terms energy: -385.416759 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -76.394 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -113.880 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1423.596146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.596146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.196146 (E_RNA) where: Base-Base interactions energy: -829.783 where: short stacking energy: -351.734 Base-Backbone interact. energy: -3.923 local terms energy: -368.490511 where: bonds (distance) C4'-P energy: -66.598 bonds (distance) P-C4' energy: -77.582 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -100.088 Dist. restrs. and SS energy: -221.400 (S_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: 381 Temperature: 1.000000 Total energy: -1382.747413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.747413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.547413 (E_RNA) where: Base-Base interactions energy: -810.811 where: short stacking energy: -347.542 Base-Backbone interact. energy: -0.812 local terms energy: -347.924268 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -100.561 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1346.223259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.223259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.423259 (E_RNA) where: Base-Base interactions energy: -773.386 where: short stacking energy: -324.587 Base-Backbone interact. energy: -0.853 local terms energy: -354.183878 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -81.626 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: -217.800 (S_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: 381 Temperature: 1.100000 Total energy: -1312.532663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.532663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.932663 (E_RNA) where: Base-Base interactions energy: -766.244 where: short stacking energy: -339.221 Base-Backbone interact. energy: -0.880 local terms energy: -325.808030 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: -219.600 (S_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: 381 Temperature: 1.150000 Total energy: -1313.866387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.866387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.266387 (E_RNA) where: Base-Base interactions energy: -753.148 where: short stacking energy: -320.709 Base-Backbone interact. energy: -0.939 local terms energy: -340.178913 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -95.117 Dist. restrs. and SS energy: -219.600 (S_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: 381 Temperature: 1.200000 Total energy: -1240.217025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.217025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.417025 (E_RNA) where: Base-Base interactions energy: -728.409 where: short stacking energy: -305.188 Base-Backbone interact. energy: 0.471 local terms energy: -294.478977 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -217.800 (S_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: 381 Temperature: 1.250000 Total energy: -1200.825002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.825002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.425002 (E_RNA) where: Base-Base interactions energy: -692.294 where: short stacking energy: -292.289 Base-Backbone interact. energy: -2.130 local terms energy: -294.000399 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: -212.400 (S_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: 381 Temperature: 1.300000 Total energy: -1128.767939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.767939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.967939 (E_RNA) where: Base-Base interactions energy: -615.348 where: short stacking energy: -265.643 Base-Backbone interact. energy: -0.648 local terms energy: -294.972400 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -217.800 (S_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: 381 Temperature: 1.350000 Total energy: -1124.694099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.694099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.294099 (E_RNA) where: Base-Base interactions energy: -633.016 where: short stacking energy: -270.272 Base-Backbone interact. energy: 0.194 local terms energy: -288.472091 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: -203.400 (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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1443.768442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.768442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.168442 (E_RNA) where: Base-Base interactions energy: -858.806 where: short stacking energy: -354.283 Base-Backbone interact. energy: -1.191 local terms energy: -364.171092 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -102.431 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1442.594347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.594347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.194347 (E_RNA) where: Base-Base interactions energy: -838.220 where: short stacking energy: -366.769 Base-Backbone interact. energy: -1.078 local terms energy: -381.896433 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -86.784 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -111.276 Dist. restrs. and SS energy: -221.400 (S_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: 382 Temperature: 1.000000 Total energy: -1395.420431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.420431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.820431 (E_RNA) where: Base-Base interactions energy: -825.682 where: short stacking energy: -361.224 Base-Backbone interact. energy: -0.952 local terms energy: -349.186802 where: bonds (distance) C4'-P energy: -59.850 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -106.228 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1346.643912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.643912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.243912 (E_RNA) where: Base-Base interactions energy: -781.172 where: short stacking energy: -325.040 Base-Backbone interact. energy: -0.177 local terms energy: -343.894804 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -93.048 Dist. restrs. and SS energy: -221.400 (S_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: -1328.426199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.426199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.026199 (E_RNA) where: Base-Base interactions energy: -767.897 where: short stacking energy: -327.121 Base-Backbone interact. energy: -2.333 local terms energy: -345.796484 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -101.249 Dist. restrs. and SS energy: -212.400 (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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1267.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.547081 (E_RNA) where: Base-Base interactions energy: -737.211 where: short stacking energy: -293.483 Base-Backbone interact. energy: -0.973 local terms energy: -315.362592 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -84.501 Dist. restrs. and SS energy: -214.200 (S_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: 382 Temperature: 1.200000 Total energy: -1276.281958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.281958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.081958 (E_RNA) where: Base-Base interactions energy: -735.892 where: short stacking energy: -315.381 Base-Backbone interact. energy: -2.379 local terms energy: -314.811288 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -86.681 Dist. restrs. and SS energy: -223.200 (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: 382 Temperature: 1.250000 Total energy: -1213.669021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.069021 (E_RNA) where: Base-Base interactions energy: -674.218 where: short stacking energy: -293.334 Base-Backbone interact. energy: 1.661 local terms energy: -321.511378 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: -219.600 (S_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: 382 Temperature: 1.300000 Total energy: -1122.334471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.334471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.334471 (E_RNA) where: Base-Base interactions energy: -617.855 where: short stacking energy: -264.073 Base-Backbone interact. energy: 2.010 local terms energy: -299.489486 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1113.694824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.694824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.494824 (E_RNA) where: Base-Base interactions energy: -635.354 where: short stacking energy: -244.621 Base-Backbone interact. energy: 1.218 local terms energy: -265.359525 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -214.200 (S_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: 383 Temperature: 0.900000 Total energy: -1450.275805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.275805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.475805 (E_RNA) where: Base-Base interactions energy: -859.607 where: short stacking energy: -357.963 Base-Backbone interact. energy: -1.084 local terms energy: -371.784896 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -62.294 tors. eta vs tors. theta energy: -103.845 Dist. restrs. and SS energy: -217.800 (S_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: 383 Temperature: 0.950000 Total energy: -1429.523323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.523323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.323323 (E_RNA) where: Base-Base interactions energy: -833.087 where: short stacking energy: -367.960 Base-Backbone interact. energy: -2.931 local terms energy: -370.305169 where: bonds (distance) C4'-P energy: -72.404 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -106.304 Dist. restrs. and SS energy: -223.200 (S_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: 383 Temperature: 1.000000 Total energy: -1385.526356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.526356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.126356 (E_RNA) where: Base-Base interactions energy: -812.156 where: short stacking energy: -353.196 Base-Backbone interact. energy: -1.492 local terms energy: -350.478800 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -102.567 Dist. restrs. and SS energy: -221.400 (S_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: 383 Temperature: 1.050000 Total energy: -1334.690287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.690287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.890287 (E_RNA) where: Base-Base interactions energy: -776.979 where: short stacking energy: -322.891 Base-Backbone interact. energy: -1.474 local terms energy: -338.437535 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -90.911 Dist. restrs. and SS energy: -217.800 (S_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: 383 Temperature: 1.100000 Total energy: -1316.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.879893 (E_RNA) where: Base-Base interactions energy: -767.950 where: short stacking energy: -327.353 Base-Backbone interact. energy: -2.462 local terms energy: -326.467703 where: bonds (distance) C4'-P energy: -62.784 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -95.892 Dist. restrs. and SS energy: -219.600 (S_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: 383 Temperature: 1.150000 Total energy: -1302.386124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.386124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.186124 (E_RNA) where: Base-Base interactions energy: -749.414 where: short stacking energy: -317.976 Base-Backbone interact. energy: -0.996 local terms energy: -328.775725 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -101.640 Dist. restrs. and SS energy: -223.200 (S_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: 383 Temperature: 1.200000 Total energy: -1239.219736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.219736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.619736 (E_RNA) where: Base-Base interactions energy: -726.959 where: short stacking energy: -292.936 Base-Backbone interact. energy: -1.316 local terms energy: -291.344824 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -85.899 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1220.068299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.068299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.068299 (E_RNA) where: Base-Base interactions energy: -719.908 where: short stacking energy: -288.426 Base-Backbone interact. energy: -0.154 local terms energy: -284.006364 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -90.246 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1125.439362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.439362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.839362 (E_RNA) where: Base-Base interactions energy: -643.675 where: short stacking energy: -260.597 Base-Backbone interact. energy: 2.667 local terms energy: -282.831618 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1114.261670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.261670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.061670 (E_RNA) where: Base-Base interactions energy: -636.637 where: short stacking energy: -240.393 Base-Backbone interact. energy: -0.848 local terms energy: -262.577171 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -69.894 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: -214.200 (S_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: 384 Temperature: 0.900000 Total energy: -1436.885901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.485901 (E_RNA) where: Base-Base interactions energy: -850.772 where: short stacking energy: -357.560 Base-Backbone interact. energy: -2.038 local terms energy: -362.675455 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -104.664 Dist. restrs. and SS energy: -221.400 (S_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: 384 Temperature: 0.950000 Total energy: -1409.872963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.872963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.472963 (E_RNA) where: Base-Base interactions energy: -821.155 where: short stacking energy: -346.115 Base-Backbone interact. energy: -2.134 local terms energy: -365.184519 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -111.699 Dist. restrs. and SS energy: -221.400 (S_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: 384 Temperature: 1.000000 Total energy: -1372.656654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.656654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.256654 (E_RNA) where: Base-Base interactions energy: -798.997 where: short stacking energy: -345.552 Base-Backbone interact. energy: -0.158 local terms energy: -352.101702 where: bonds (distance) C4'-P energy: -66.856 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -100.408 Dist. restrs. and SS energy: -221.400 (S_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: 384 Temperature: 1.050000 Total energy: -1327.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.122392 (E_RNA) where: Base-Base interactions energy: -772.521 where: short stacking energy: -322.199 Base-Backbone interact. energy: -2.299 local terms energy: -340.302847 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -98.375 Dist. restrs. and SS energy: -212.400 (S_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: 384 Temperature: 1.100000 Total energy: -1297.063049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.063049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.463049 (E_RNA) where: Base-Base interactions energy: -746.278 where: short stacking energy: -325.249 Base-Backbone interact. energy: -1.366 local terms energy: -329.819206 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -99.806 Dist. restrs. and SS energy: -219.600 (S_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: 384 Temperature: 1.150000 Total energy: -1279.352331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.352331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.752331 (E_RNA) where: Base-Base interactions energy: -731.131 where: short stacking energy: -318.843 Base-Backbone interact. energy: -1.116 local terms energy: -327.505215 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -74.913 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -91.439 Dist. restrs. and SS energy: -219.600 (S_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: 384 Temperature: 1.200000 Total energy: -1211.529508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.529508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.329508 (E_RNA) where: Base-Base interactions energy: -695.414 where: short stacking energy: -302.761 Base-Backbone interact. energy: -1.563 local terms energy: -300.352516 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: -214.200 (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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1204.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.989311 (E_RNA) where: Base-Base interactions energy: -681.507 where: short stacking energy: -291.630 Base-Backbone interact. energy: -0.368 local terms energy: -305.114053 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: -217.800 (S_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: 384 Temperature: 1.300000 Total energy: -1118.466606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.466606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.266606 (E_RNA) where: Base-Base interactions energy: -648.237 where: short stacking energy: -258.963 Base-Backbone interact. energy: -0.633 local terms energy: -264.396019 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -61.898 Dist. restrs. and SS energy: -205.200 (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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1100.408752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.408752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.608752 (E_RNA) where: Base-Base interactions energy: -627.075 where: short stacking energy: -255.820 Base-Backbone interact. energy: -0.770 local terms energy: -254.763734 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1444.899788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.899788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.699788 (E_RNA) where: Base-Base interactions energy: -832.382 where: short stacking energy: -348.082 Base-Backbone interact. energy: -1.130 local terms energy: -388.187527 where: bonds (distance) C4'-P energy: -75.832 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -61.425 tors. eta vs tors. theta energy: -101.778 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1401.529121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.529121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.729121 (E_RNA) where: Base-Base interactions energy: -820.080 where: short stacking energy: -361.976 Base-Backbone interact. energy: -1.743 local terms energy: -361.906378 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -106.889 Dist. restrs. and SS energy: -217.800 (S_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: 385 Temperature: 1.000000 Total energy: -1381.619510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.619510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.019510 (E_RNA) where: Base-Base interactions energy: -805.875 where: short stacking energy: -354.111 Base-Backbone interact. energy: -0.749 local terms energy: -355.395162 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -100.636 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1328.827213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.827213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.427213 (E_RNA) where: Base-Base interactions energy: -757.234 where: short stacking energy: -323.887 Base-Backbone interact. energy: -1.937 local terms energy: -348.256413 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -103.155 Dist. restrs. and SS energy: -221.400 (S_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: 385 Temperature: 1.100000 Total energy: -1296.296497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.296497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.296497 (E_RNA) where: Base-Base interactions energy: -759.946 where: short stacking energy: -323.289 Base-Backbone interact. energy: -2.284 local terms energy: -318.066741 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -91.120 Dist. restrs. and SS energy: -216.000 (S_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: 385 Temperature: 1.150000 Total energy: -1282.860486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.860486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.860486 (E_RNA) where: Base-Base interactions energy: -749.983 where: short stacking energy: -330.762 Base-Backbone interact. energy: -2.937 local terms energy: -313.940513 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: -216.000 (S_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: 385 Temperature: 1.200000 Total energy: -1251.775741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.775741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.375741 (E_RNA) where: Base-Base interactions energy: -730.511 where: short stacking energy: -307.860 Base-Backbone interact. energy: 1.425 local terms energy: -310.290145 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: -212.400 (S_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: -1204.827561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.827561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.027561 (E_RNA) where: Base-Base interactions energy: -681.127 where: short stacking energy: -287.554 Base-Backbone interact. energy: 2.582 local terms energy: -308.483077 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: -217.800 (S_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: 385 Temperature: 1.300000 Total energy: -1119.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.544343 (E_RNA) where: Base-Base interactions energy: -657.857 where: short stacking energy: -291.557 Base-Backbone interact. energy: -1.212 local terms energy: -258.475050 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1082.133390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.133390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.933390 (E_RNA) where: Base-Base interactions energy: -606.623 where: short stacking energy: -242.733 Base-Backbone interact. energy: 0.047 local terms energy: -261.357904 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: -214.200 (S_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: 386 Temperature: 0.900000 Total energy: -1421.398526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.998526 (E_RNA) where: Base-Base interactions energy: -840.060 where: short stacking energy: -372.119 Base-Backbone interact. energy: -1.794 local terms energy: -358.144874 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -107.463 Dist. restrs. and SS energy: -221.400 (S_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: 386 Temperature: 0.950000 Total energy: -1437.737576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.537576 (E_RNA) where: Base-Base interactions energy: -840.863 where: short stacking energy: -342.461 Base-Backbone interact. energy: -4.419 local terms energy: -369.256115 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -72.133 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -102.717 Dist. restrs. and SS energy: -223.200 (S_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: 386 Temperature: 1.000000 Total energy: -1393.832584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.832584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.032584 (E_RNA) where: Base-Base interactions energy: -814.459 where: short stacking energy: -354.224 Base-Backbone interact. energy: -2.013 local terms energy: -359.560594 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1332.309720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.309720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.309720 (E_RNA) where: Base-Base interactions energy: -764.537 where: short stacking energy: -331.752 Base-Backbone interact. energy: -2.277 local terms energy: -349.495546 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -73.227 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -99.112 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1320.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.465939 (E_RNA) where: Base-Base interactions energy: -776.243 where: short stacking energy: -332.078 Base-Backbone interact. energy: -2.346 local terms energy: -321.877585 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -94.341 Dist. restrs. and SS energy: -219.600 (S_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: -1265.840183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.840183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.040183 (E_RNA) where: Base-Base interactions energy: -726.272 where: short stacking energy: -291.593 Base-Backbone interact. energy: -1.591 local terms energy: -320.177324 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: -217.800 (S_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: 386 Temperature: 1.200000 Total energy: -1210.791065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.791065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.191065 (E_RNA) where: Base-Base interactions energy: -685.774 where: short stacking energy: -298.510 Base-Backbone interact. energy: 0.142 local terms energy: -305.558567 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1226.774850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.774850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.174850 (E_RNA) where: Base-Base interactions energy: -697.411 where: short stacking energy: -279.188 Base-Backbone interact. energy: 2.069 local terms energy: -311.833232 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -87.150 Dist. restrs. and SS energy: -219.600 (S_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: 386 Temperature: 1.300000 Total energy: -1119.468876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.468876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.268876 (E_RNA) where: Base-Base interactions energy: -626.558 where: short stacking energy: -268.621 Base-Backbone interact. energy: -0.091 local terms energy: -287.619407 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -73.786 Dist. restrs. and SS energy: -205.200 (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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1104.759716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.759716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.759716 (E_RNA) where: Base-Base interactions energy: -612.143 where: short stacking energy: -250.791 Base-Backbone interact. energy: -0.119 local terms energy: -276.497745 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1424.145923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.945923 (E_RNA) where: Base-Base interactions energy: -815.002 where: short stacking energy: -360.970 Base-Backbone interact. energy: 1.126 local terms energy: -387.069432 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -110.142 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1412.214363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.214363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.814363 (E_RNA) where: Base-Base interactions energy: -830.517 where: short stacking energy: -359.456 Base-Backbone interact. energy: -1.494 local terms energy: -358.804038 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: -221.400 (S_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: 387 Temperature: 1.000000 Total energy: -1408.839691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.839691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.439691 (E_RNA) where: Base-Base interactions energy: -824.350 where: short stacking energy: -335.339 Base-Backbone interact. energy: -1.327 local terms energy: -361.761908 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -97.598 Dist. restrs. and SS energy: -221.400 (S_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: 387 Temperature: 1.050000 Total energy: -1330.586132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.586132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.786132 (E_RNA) where: Base-Base interactions energy: -762.037 where: short stacking energy: -334.959 Base-Backbone interact. energy: -2.277 local terms energy: -348.472260 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -97.326 Dist. restrs. and SS energy: -217.800 (S_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: 387 Temperature: 1.100000 Total energy: -1329.267740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.267740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.667740 (E_RNA) where: Base-Base interactions energy: -762.164 where: short stacking energy: -326.762 Base-Backbone interact. energy: -0.350 local terms energy: -347.154057 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -96.614 Dist. restrs. and SS energy: -219.600 (S_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: 387 Temperature: 1.150000 Total energy: -1259.143163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.143163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.343163 (E_RNA) where: Base-Base interactions energy: -741.428 where: short stacking energy: -306.289 Base-Backbone interact. energy: -0.986 local terms energy: -298.928498 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: -217.800 (S_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: 387 Temperature: 1.200000 Total energy: -1234.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.620129 (E_RNA) where: Base-Base interactions energy: -700.007 where: short stacking energy: -308.202 Base-Backbone interact. energy: -1.339 local terms energy: -315.273396 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: -217.800 (S_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: 387 Temperature: 1.250000 Total energy: -1220.262725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.262725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.462725 (E_RNA) where: Base-Base interactions energy: -685.996 where: short stacking energy: -283.093 Base-Backbone interact. energy: 0.562 local terms energy: -317.028724 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: -217.800 (S_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: 387 Temperature: 1.300000 Total energy: -1131.802893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.802893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.602893 (E_RNA) where: Base-Base interactions energy: -640.653 where: short stacking energy: -273.445 Base-Backbone interact. energy: -2.022 local terms energy: -283.927647 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -205.200 (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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1095.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.888859 (E_RNA) where: Base-Base interactions energy: -618.078 where: short stacking energy: -237.251 Base-Backbone interact. energy: -1.794 local terms energy: -254.017315 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1434.068765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.068765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.868765 (E_RNA) where: Base-Base interactions energy: -827.131 where: short stacking energy: -366.072 Base-Backbone interact. energy: -0.965 local terms energy: -382.772243 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -72.875 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -53.353 tors. eta vs tors. theta energy: -111.713 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1391.670377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.670377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.270377 (E_RNA) where: Base-Base interactions energy: -801.180 where: short stacking energy: -349.058 Base-Backbone interact. energy: -0.818 local terms energy: -368.271942 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -79.980 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: -221.400 (S_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: 388 Temperature: 1.000000 Total energy: -1391.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.732903 (E_RNA) where: Base-Base interactions energy: -806.798 where: short stacking energy: -340.857 Base-Backbone interact. energy: -3.013 local terms energy: -358.922269 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -95.676 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1317.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.934776 (E_RNA) where: Base-Base interactions energy: -768.497 where: short stacking energy: -335.218 Base-Backbone interact. energy: -0.807 local terms energy: -328.630102 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -68.096 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -95.357 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1317.170020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.170020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.770020 (E_RNA) where: Base-Base interactions energy: -757.253 where: short stacking energy: -305.818 Base-Backbone interact. energy: -2.016 local terms energy: -336.500400 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -93.785 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1280.529743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.529743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.929743 (E_RNA) where: Base-Base interactions energy: -724.725 where: short stacking energy: -297.414 Base-Backbone interact. energy: -1.885 local terms energy: -334.319758 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -93.983 Dist. restrs. and SS energy: -219.600 (S_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: 388 Temperature: 1.200000 Total energy: -1248.155392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.155392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.755392 (E_RNA) where: Base-Base interactions energy: -735.419 where: short stacking energy: -333.678 Base-Backbone interact. energy: -0.944 local terms energy: -299.392572 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: -212.400 (S_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: 388 Temperature: 1.250000 Total energy: -1202.839242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.839242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.639242 (E_RNA) where: Base-Base interactions energy: -676.313 where: short stacking energy: -287.627 Base-Backbone interact. energy: -1.374 local terms energy: -310.952681 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1149.277583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.277583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.677583 (E_RNA) where: Base-Base interactions energy: -657.927 where: short stacking energy: -268.277 Base-Backbone interact. energy: 0.854 local terms energy: -272.604346 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: -219.600 (S_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: 388 Temperature: 1.350000 Total energy: -1099.437965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.437965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.637965 (E_RNA) where: Base-Base interactions energy: -640.616 where: short stacking energy: -274.165 Base-Backbone interact. energy: -1.325 local terms energy: -257.696806 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: -199.800 (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: 389 Temperature: 0.900000 Total energy: -1424.470689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.470689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.270689 (E_RNA) where: Base-Base interactions energy: -826.760 where: short stacking energy: -366.299 Base-Backbone interact. energy: -1.025 local terms energy: -373.484834 where: bonds (distance) C4'-P energy: -76.129 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -105.408 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1402.898065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.898065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.298065 (E_RNA) where: Base-Base interactions energy: -820.088 where: short stacking energy: -357.936 Base-Backbone interact. energy: -2.644 local terms energy: -360.565761 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -75.217 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -110.626 Dist. restrs. and SS energy: -219.600 (S_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: 389 Temperature: 1.000000 Total energy: -1382.607357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.607357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.207357 (E_RNA) where: Base-Base interactions energy: -812.035 where: short stacking energy: -364.526 Base-Backbone interact. energy: -1.596 local terms energy: -347.576319 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -108.297 Dist. restrs. and SS energy: -221.400 (S_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: -1352.007640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.007640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.807640 (E_RNA) where: Base-Base interactions energy: -784.585 where: short stacking energy: -337.054 Base-Backbone interact. energy: -0.160 local terms energy: -344.062283 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -58.422 tors. eta vs tors. theta energy: -97.769 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1335.949619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.949619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.949619 (E_RNA) where: Base-Base interactions energy: -763.738 where: short stacking energy: -320.186 Base-Backbone interact. energy: -1.340 local terms energy: -354.871269 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -70.150 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -90.821 Dist. restrs. and SS energy: -216.000 (S_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: 389 Temperature: 1.150000 Total energy: -1292.106701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.106701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.906701 (E_RNA) where: Base-Base interactions energy: -739.224 where: short stacking energy: -316.804 Base-Backbone interact. energy: -1.260 local terms energy: -337.423255 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -96.505 Dist. restrs. and SS energy: -214.200 (S_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: -1239.620957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.620957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.420957 (E_RNA) where: Base-Base interactions energy: -700.534 where: short stacking energy: -296.144 Base-Backbone interact. energy: -0.793 local terms energy: -315.093800 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -86.076 Dist. restrs. and SS energy: -223.200 (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: 389 Temperature: 1.250000 Total energy: -1213.664146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.664146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.864146 (E_RNA) where: Base-Base interactions energy: -688.370 where: short stacking energy: -291.428 Base-Backbone interact. energy: -0.941 local terms energy: -306.552953 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -84.633 Dist. restrs. and SS energy: -217.800 (S_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: 389 Temperature: 1.300000 Total energy: -1203.464086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.464086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.064086 (E_RNA) where: Base-Base interactions energy: -702.908 where: short stacking energy: -285.029 Base-Backbone interact. energy: -0.249 local terms energy: -278.906579 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: -221.400 (S_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: 389 Temperature: 1.350000 Total energy: -1065.418992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.418992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.218992 (E_RNA) where: Base-Base interactions energy: -594.619 where: short stacking energy: -237.530 Base-Backbone interact. energy: -1.255 local terms energy: -264.344737 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: -205.200 (S_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: 390 Temperature: 0.900000 Total energy: -1428.228531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.228531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.828531 (E_RNA) where: Base-Base interactions energy: -832.208 where: short stacking energy: -363.539 Base-Backbone interact. energy: -1.973 local terms energy: -372.646883 where: bonds (distance) C4'-P energy: -68.858 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -107.229 Dist. restrs. and SS energy: -221.400 (S_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: -1402.861352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.861352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.661352 (E_RNA) where: Base-Base interactions energy: -814.938 where: short stacking energy: -353.805 Base-Backbone interact. energy: 0.715 local terms energy: -365.438332 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -103.908 Dist. restrs. and SS energy: -223.200 (S_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: -1374.365982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.365982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.965982 (E_RNA) where: Base-Base interactions energy: -801.826 where: short stacking energy: -347.045 Base-Backbone interact. energy: -1.163 local terms energy: -349.976926 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -103.498 Dist. restrs. and SS energy: -221.400 (S_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: 390 Temperature: 1.050000 Total energy: -1355.434489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.434489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.034489 (E_RNA) where: Base-Base interactions energy: -776.328 where: short stacking energy: -325.346 Base-Backbone interact. energy: -1.568 local terms energy: -356.138074 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -75.071 flat angles P-C4'-P energy: -60.799 tors. eta vs tors. theta energy: -97.901 Dist. restrs. and SS energy: -221.400 (S_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: 390 Temperature: 1.100000 Total energy: -1308.126352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.126352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.326352 (E_RNA) where: Base-Base interactions energy: -755.961 where: short stacking energy: -324.144 Base-Backbone interact. energy: 0.163 local terms energy: -334.529280 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -53.700 tors. eta vs tors. theta energy: -98.811 Dist. restrs. and SS energy: -217.800 (S_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: 390 Temperature: 1.150000 Total energy: -1303.224755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.224755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.024755 (E_RNA) where: Base-Base interactions energy: -747.772 where: short stacking energy: -319.099 Base-Backbone interact. energy: -1.604 local terms energy: -339.649138 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: -214.200 (S_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: 390 Temperature: 1.200000 Total energy: -1242.755468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.755468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.155468 (E_RNA) where: Base-Base interactions energy: -713.648 where: short stacking energy: -297.350 Base-Backbone interact. energy: 0.407 local terms energy: -309.914778 where: bonds (distance) C4'-P energy: -62.102 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1213.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.298433 (E_RNA) where: Base-Base interactions energy: -716.725 where: short stacking energy: -291.169 Base-Backbone interact. energy: -0.385 local terms energy: -278.187795 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: -217.800 (S_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: 390 Temperature: 1.300000 Total energy: -1102.716073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.716073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.716073 (E_RNA) where: Base-Base interactions energy: -627.892 where: short stacking energy: -267.677 Base-Backbone interact. energy: -0.888 local terms energy: -266.936296 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1142.870548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.870548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.870548 (E_RNA) where: Base-Base interactions energy: -668.294 where: short stacking energy: -244.225 Base-Backbone interact. energy: -0.740 local terms energy: -257.836928 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1422.372298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.372298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.972298 (E_RNA) where: Base-Base interactions energy: -833.221 where: short stacking energy: -358.147 Base-Backbone interact. energy: -1.250 local terms energy: -366.500837 where: bonds (distance) C4'-P energy: -73.364 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -104.319 Dist. restrs. and SS energy: -221.400 (S_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: 391 Temperature: 0.950000 Total energy: -1410.956633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.956633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.556633 (E_RNA) where: Base-Base interactions energy: -818.251 where: short stacking energy: -363.464 Base-Backbone interact. energy: -1.943 local terms energy: -369.362250 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -105.621 Dist. restrs. and SS energy: -221.400 (S_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: 391 Temperature: 1.000000 Total energy: -1389.742000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.742000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.142000 (E_RNA) where: Base-Base interactions energy: -815.439 where: short stacking energy: -341.677 Base-Backbone interact. energy: -3.523 local terms energy: -351.179185 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -98.699 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1347.476706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.476706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.276706 (E_RNA) where: Base-Base interactions energy: -790.430 where: short stacking energy: -337.197 Base-Backbone interact. energy: -0.945 local terms energy: -332.902472 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -92.599 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1304.390574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.390574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.190574 (E_RNA) where: Base-Base interactions energy: -752.832 where: short stacking energy: -331.157 Base-Backbone interact. energy: -0.949 local terms energy: -327.409495 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1307.406487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.406487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.806487 (E_RNA) where: Base-Base interactions energy: -762.592 where: short stacking energy: -331.620 Base-Backbone interact. energy: 0.687 local terms energy: -325.900828 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: -219.600 (S_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: 391 Temperature: 1.200000 Total energy: -1235.166264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.166264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.166264 (E_RNA) where: Base-Base interactions energy: -708.460 where: short stacking energy: -301.075 Base-Backbone interact. energy: 0.806 local terms energy: -311.512615 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: -216.000 (S_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: 391 Temperature: 1.250000 Total energy: -1195.447165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.447165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.847165 (E_RNA) where: Base-Base interactions energy: -675.028 where: short stacking energy: -281.068 Base-Backbone interact. energy: -0.418 local terms energy: -309.401931 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -210.600 (S_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: 391 Temperature: 1.300000 Total energy: -1094.423394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.423394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.423394 (E_RNA) where: Base-Base interactions energy: -612.363 where: short stacking energy: -259.766 Base-Backbone interact. energy: -1.254 local terms energy: -273.806054 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1104.243461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.243461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.443461 (E_RNA) where: Base-Base interactions energy: -629.991 where: short stacking energy: -254.327 Base-Backbone interact. energy: -1.915 local terms energy: -254.537428 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: -217.800 (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: 392 Temperature: 0.900000 Total energy: -1431.820281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.820281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.420281 (E_RNA) where: Base-Base interactions energy: -829.021 where: short stacking energy: -362.364 Base-Backbone interact. energy: -2.274 local terms energy: -379.125082 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -82.164 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -111.044 Dist. restrs. and SS energy: -221.400 (S_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: 392 Temperature: 0.950000 Total energy: -1404.672819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.672819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.872819 (E_RNA) where: Base-Base interactions energy: -811.782 where: short stacking energy: -354.809 Base-Backbone interact. energy: -1.618 local terms energy: -373.473212 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -106.320 Dist. restrs. and SS energy: -217.800 (S_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: 392 Temperature: 1.000000 Total energy: -1378.444236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.844236 (E_RNA) where: Base-Base interactions energy: -796.420 where: short stacking energy: -339.525 Base-Backbone interact. energy: -0.235 local terms energy: -362.189032 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -56.804 tors. eta vs tors. theta energy: -100.775 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1355.729389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.729389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.129389 (E_RNA) where: Base-Base interactions energy: -790.661 where: short stacking energy: -333.665 Base-Backbone interact. energy: -1.734 local terms energy: -343.733928 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -78.441 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1304.907114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.907114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.907114 (E_RNA) where: Base-Base interactions energy: -774.204 where: short stacking energy: -337.542 Base-Backbone interact. energy: -1.084 local terms energy: -313.619496 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -97.971 Dist. restrs. and SS energy: -216.000 (S_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: 392 Temperature: 1.150000 Total energy: -1294.135960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.135960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.735960 (E_RNA) where: Base-Base interactions energy: -766.943 where: short stacking energy: -322.261 Base-Backbone interact. energy: -0.847 local terms energy: -313.946371 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: -212.400 (S_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: 392 Temperature: 1.200000 Total energy: -1232.239338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.239338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.639338 (E_RNA) where: Base-Base interactions energy: -705.873 where: short stacking energy: -309.049 Base-Backbone interact. energy: -2.709 local terms energy: -304.057778 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -82.964 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1212.956536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.956536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.356536 (E_RNA) where: Base-Base interactions energy: -693.638 where: short stacking energy: -283.584 Base-Backbone interact. energy: -1.579 local terms energy: -298.139557 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -82.844 Dist. restrs. and SS energy: -219.600 (S_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: 392 Temperature: 1.300000 Total energy: -1167.992744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.992744 (E_RNA) where: Base-Base interactions energy: -648.153 where: short stacking energy: -286.571 Base-Backbone interact. energy: -1.156 local terms energy: -302.683631 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: -216.000 (S_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: 392 Temperature: 1.350000 Total energy: -1052.411086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.411086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.211086 (E_RNA) where: Base-Base interactions energy: -593.821 where: short stacking energy: -243.037 Base-Backbone interact. energy: -1.327 local terms energy: -261.063120 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: -196.200 (S_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: 393 Temperature: 0.900000 Total energy: -1428.108221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.108221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.708221 (E_RNA) where: Base-Base interactions energy: -837.372 where: short stacking energy: -372.894 Base-Backbone interact. energy: -2.853 local terms energy: -366.483460 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -111.785 Dist. restrs. and SS energy: -221.400 (S_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: -1402.648271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.648271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.248271 (E_RNA) where: Base-Base interactions energy: -820.666 where: short stacking energy: -360.969 Base-Backbone interact. energy: -0.202 local terms energy: -360.380450 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: -221.400 (S_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: 393 Temperature: 1.000000 Total energy: -1367.931327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.931327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.531327 (E_RNA) where: Base-Base interactions energy: -795.432 where: short stacking energy: -332.078 Base-Backbone interact. energy: -2.111 local terms energy: -348.988398 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: -221.400 (S_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: 393 Temperature: 1.050000 Total energy: -1357.652923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.652923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.252923 (E_RNA) where: Base-Base interactions energy: -783.799 where: short stacking energy: -332.246 Base-Backbone interact. energy: -0.792 local terms energy: -351.661444 where: bonds (distance) C4'-P energy: -65.405 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -95.310 Dist. restrs. and SS energy: -221.400 (S_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: 393 Temperature: 1.100000 Total energy: -1323.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.920915 (E_RNA) where: Base-Base interactions energy: -766.309 where: short stacking energy: -329.565 Base-Backbone interact. energy: -1.024 local terms energy: -334.588749 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -99.261 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1265.480281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.480281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.480281 (E_RNA) where: Base-Base interactions energy: -731.857 where: short stacking energy: -309.476 Base-Backbone interact. energy: -0.833 local terms energy: -316.790016 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -88.702 Dist. restrs. and SS energy: -216.000 (S_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: 393 Temperature: 1.200000 Total energy: -1270.260266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.260266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.060266 (E_RNA) where: Base-Base interactions energy: -750.892 where: short stacking energy: -321.211 Base-Backbone interact. energy: -0.339 local terms energy: -304.828357 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -93.780 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1213.077329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.077329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.077329 (E_RNA) where: Base-Base interactions energy: -675.539 where: short stacking energy: -287.045 Base-Backbone interact. energy: -1.444 local terms energy: -320.094672 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1173.802782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.802782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.402782 (E_RNA) where: Base-Base interactions energy: -686.390 where: short stacking energy: -293.458 Base-Backbone interact. energy: -0.243 local terms energy: -265.769777 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: -221.400 (S_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: 393 Temperature: 1.350000 Total energy: -1075.077084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.077084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.877084 (E_RNA) where: Base-Base interactions energy: -606.003 where: short stacking energy: -254.472 Base-Backbone interact. energy: -0.061 local terms energy: -263.812701 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -205.200 (S_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: 394 Temperature: 0.900000 Total energy: -1433.800173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.800173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.600173 (E_RNA) where: Base-Base interactions energy: -832.494 where: short stacking energy: -367.144 Base-Backbone interact. energy: -2.255 local terms energy: -375.851457 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -106.428 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1403.088354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.088354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.688354 (E_RNA) where: Base-Base interactions energy: -826.898 where: short stacking energy: -354.668 Base-Backbone interact. energy: 0.136 local terms energy: -354.926177 where: bonds (distance) C4'-P energy: -72.256 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: -221.400 (S_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: 394 Temperature: 1.000000 Total energy: -1376.184955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.184955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.584955 (E_RNA) where: Base-Base interactions energy: -810.143 where: short stacking energy: -340.958 Base-Backbone interact. energy: -1.670 local terms energy: -344.772615 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -98.061 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1352.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.823175 (E_RNA) where: Base-Base interactions energy: -787.494 where: short stacking energy: -341.499 Base-Backbone interact. energy: 0.404 local terms energy: -345.734069 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -72.305 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -90.237 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1326.207734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.207734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.607734 (E_RNA) where: Base-Base interactions energy: -782.261 where: short stacking energy: -345.896 Base-Backbone interact. energy: -0.634 local terms energy: -323.712843 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -101.765 Dist. restrs. and SS energy: -219.600 (S_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: 394 Temperature: 1.150000 Total energy: -1248.145305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.145305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.145305 (E_RNA) where: Base-Base interactions energy: -721.745 where: short stacking energy: -305.875 Base-Backbone interact. energy: -2.057 local terms energy: -308.343524 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: -216.000 (S_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: 394 Temperature: 1.200000 Total energy: -1290.830464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.830464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.630464 (E_RNA) where: Base-Base interactions energy: -737.147 where: short stacking energy: -308.150 Base-Backbone interact. energy: -2.064 local terms energy: -328.419709 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1239.382347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.382347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.782347 (E_RNA) where: Base-Base interactions energy: -702.982 where: short stacking energy: -310.843 Base-Backbone interact. energy: 0.593 local terms energy: -317.393861 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -89.614 Dist. restrs. and SS energy: -219.600 (S_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: -1158.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.862245 (E_RNA) where: Base-Base interactions energy: -665.766 where: short stacking energy: -271.274 Base-Backbone interact. energy: 1.947 local terms energy: -279.042924 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: -216.000 (S_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: 394 Temperature: 1.350000 Total energy: -1134.021183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.021183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.021183 (E_RNA) where: Base-Base interactions energy: -643.908 where: short stacking energy: -264.871 Base-Backbone interact. energy: -0.947 local terms energy: -273.166364 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -82.179 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1453.348917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.348917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.748917 (E_RNA) where: Base-Base interactions energy: -852.374 where: short stacking energy: -381.887 Base-Backbone interact. energy: -3.233 local terms energy: -378.142089 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -112.485 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1389.716251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.316251 (E_RNA) where: Base-Base interactions energy: -812.049 where: short stacking energy: -341.813 Base-Backbone interact. energy: -1.362 local terms energy: -354.905736 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -53.298 tors. eta vs tors. theta energy: -96.393 Dist. restrs. and SS energy: -221.400 (S_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: 395 Temperature: 1.000000 Total energy: -1377.311085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.311085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.711085 (E_RNA) where: Base-Base interactions energy: -797.572 where: short stacking energy: -350.786 Base-Backbone interact. energy: -0.503 local terms energy: -359.635658 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -74.853 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -106.141 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1358.232401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.632401 (E_RNA) where: Base-Base interactions energy: -785.674 where: short stacking energy: -340.776 Base-Backbone interact. energy: -2.158 local terms energy: -350.800319 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -105.875 Dist. restrs. and SS energy: -219.600 (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: 395 Temperature: 1.100000 Total energy: -1345.149754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.149754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.549754 (E_RNA) where: Base-Base interactions energy: -791.695 where: short stacking energy: -339.662 Base-Backbone interact. energy: -0.029 local terms energy: -333.825613 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -97.821 Dist. restrs. and SS energy: -219.600 (S_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: 395 Temperature: 1.150000 Total energy: -1277.608883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.608883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.008883 (E_RNA) where: Base-Base interactions energy: -735.313 where: short stacking energy: -311.018 Base-Backbone interact. energy: -2.021 local terms energy: -320.675440 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: -219.600 (S_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: 395 Temperature: 1.200000 Total energy: -1279.801502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.801502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.801502 (E_RNA) where: Base-Base interactions energy: -757.405 where: short stacking energy: -306.943 Base-Backbone interact. energy: -1.368 local terms energy: -305.027815 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: -216.000 (S_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: 395 Temperature: 1.250000 Total energy: -1214.592133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.592133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.792133 (E_RNA) where: Base-Base interactions energy: -694.180 where: short stacking energy: -292.858 Base-Backbone interact. energy: 1.100 local terms energy: -303.712728 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -88.455 Dist. restrs. and SS energy: -217.800 (S_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: -1138.784646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.784646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.784646 (E_RNA) where: Base-Base interactions energy: -649.547 where: short stacking energy: -265.297 Base-Backbone interact. energy: -1.141 local terms energy: -281.097449 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: -207.000 (S_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: 395 Temperature: 1.350000 Total energy: -1149.513446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.513446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.713446 (E_RNA) where: Base-Base interactions energy: -670.759 where: short stacking energy: -269.968 Base-Backbone interact. energy: -1.499 local terms energy: -259.454610 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: -217.800 (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: 396 Temperature: 0.900000 Total energy: -1427.025745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.025745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.425745 (E_RNA) where: Base-Base interactions energy: -830.788 where: short stacking energy: -362.851 Base-Backbone interact. energy: -1.083 local terms energy: -375.554420 where: bonds (distance) C4'-P energy: -73.070 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -104.326 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1412.382231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.382231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.982231 (E_RNA) where: Base-Base interactions energy: -831.524 where: short stacking energy: -349.811 Base-Backbone interact. energy: -2.463 local terms energy: -356.994895 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -103.184 Dist. restrs. and SS energy: -221.400 (S_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: 396 Temperature: 1.000000 Total energy: -1387.156683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.156683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.756683 (E_RNA) where: Base-Base interactions energy: -809.694 where: short stacking energy: -357.254 Base-Backbone interact. energy: -2.530 local terms energy: -353.532723 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -71.032 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -107.164 Dist. restrs. and SS energy: -221.400 (S_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: 396 Temperature: 1.050000 Total energy: -1365.139987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.139987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.939987 (E_RNA) where: Base-Base interactions energy: -789.054 where: short stacking energy: -327.871 Base-Backbone interact. energy: -1.068 local terms energy: -351.818412 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -103.430 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1319.949511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.949511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.549511 (E_RNA) where: Base-Base interactions energy: -755.504 where: short stacking energy: -310.927 Base-Backbone interact. energy: -2.901 local terms energy: -340.144989 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1295.073419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.073419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.473419 (E_RNA) where: Base-Base interactions energy: -745.481 where: short stacking energy: -332.832 Base-Backbone interact. energy: -1.275 local terms energy: -328.717596 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -93.256 Dist. restrs. and SS energy: -219.600 (S_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: 396 Temperature: 1.200000 Total energy: -1255.315166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.315166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.115166 (E_RNA) where: Base-Base interactions energy: -734.039 where: short stacking energy: -311.153 Base-Backbone interact. energy: -0.665 local terms energy: -306.411053 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -99.311 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1190.188040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.188040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.388040 (E_RNA) where: Base-Base interactions energy: -680.117 where: short stacking energy: -278.768 Base-Backbone interact. energy: -2.200 local terms energy: -299.071914 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -208.800 (S_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: 396 Temperature: 1.300000 Total energy: -1173.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.779252 (E_RNA) where: Base-Base interactions energy: -658.540 where: short stacking energy: -265.726 Base-Backbone interact. energy: -1.576 local terms energy: -295.662854 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -217.800 (S_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: 396 Temperature: 1.350000 Total energy: -1134.306019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.306019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.706019 (E_RNA) where: Base-Base interactions energy: -651.658 where: short stacking energy: -263.938 Base-Backbone interact. energy: -1.158 local terms energy: -261.889810 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1412.744578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.744578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.544578 (E_RNA) where: Base-Base interactions energy: -830.213 where: short stacking energy: -379.769 Base-Backbone interact. energy: -0.820 local terms energy: -367.511253 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -108.354 Dist. restrs. and SS energy: -214.200 (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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1396.285158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.285158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.685158 (E_RNA) where: Base-Base interactions energy: -810.469 where: short stacking energy: -350.635 Base-Backbone interact. energy: -3.677 local terms energy: -362.538947 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -108.383 Dist. restrs. and SS energy: -219.600 (S_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: 397 Temperature: 1.000000 Total energy: -1392.933137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.933137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.733137 (E_RNA) where: Base-Base interactions energy: -815.520 where: short stacking energy: -336.749 Base-Backbone interact. energy: -0.913 local terms energy: -353.300947 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1349.637558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.637558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.237558 (E_RNA) where: Base-Base interactions energy: -786.260 where: short stacking energy: -335.811 Base-Backbone interact. energy: -0.365 local terms energy: -341.612424 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: -221.400 (S_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: 397 Temperature: 1.100000 Total energy: -1304.567645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.567645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.167645 (E_RNA) where: Base-Base interactions energy: -765.810 where: short stacking energy: -317.439 Base-Backbone interact. energy: 2.658 local terms energy: -320.015525 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -89.649 Dist. restrs. and SS energy: -221.400 (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: 397 Temperature: 1.150000 Total energy: -1277.664351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.664351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.264351 (E_RNA) where: Base-Base interactions energy: -747.181 where: short stacking energy: -321.850 Base-Backbone interact. energy: -1.483 local terms energy: -307.601151 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -85.456 Dist. restrs. and SS energy: -221.400 (S_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: 397 Temperature: 1.200000 Total energy: -1230.708444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.708444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.108444 (E_RNA) where: Base-Base interactions energy: -708.765 where: short stacking energy: -286.730 Base-Backbone interact. energy: -0.434 local terms energy: -301.908936 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1181.881383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.881383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.881383 (E_RNA) where: Base-Base interactions energy: -663.552 where: short stacking energy: -274.738 Base-Backbone interact. energy: -0.652 local terms energy: -301.677051 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1161.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.305817 (E_RNA) where: Base-Base interactions energy: -671.633 where: short stacking energy: -272.391 Base-Backbone interact. energy: -0.746 local terms energy: -267.927303 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: -221.400 (S_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: 397 Temperature: 1.350000 Total energy: -1165.432891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.432891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.832891 (E_RNA) where: Base-Base interactions energy: -652.462 where: short stacking energy: -265.174 Base-Backbone interact. energy: -1.284 local terms energy: -292.086766 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1413.329130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.329130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.929130 (E_RNA) where: Base-Base interactions energy: -815.045 where: short stacking energy: -354.283 Base-Backbone interact. energy: -1.066 local terms energy: -375.817529 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -102.622 Dist. restrs. and SS energy: -221.400 (S_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: 398 Temperature: 0.950000 Total energy: -1413.928889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.928889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.728889 (E_RNA) where: Base-Base interactions energy: -828.378 where: short stacking energy: -366.751 Base-Backbone interact. energy: -0.779 local terms energy: -361.572154 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -73.293 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: -223.200 (S_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: 398 Temperature: 1.000000 Total energy: -1374.346039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.346039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.946039 (E_RNA) where: Base-Base interactions energy: -780.708 where: short stacking energy: -321.365 Base-Backbone interact. energy: -0.722 local terms energy: -371.515472 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -78.291 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -95.971 Dist. restrs. and SS energy: -221.400 (S_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: 398 Temperature: 1.050000 Total energy: -1348.144086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.144086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.344086 (E_RNA) where: Base-Base interactions energy: -785.224 where: short stacking energy: -341.461 Base-Backbone interact. energy: -1.789 local terms energy: -343.331619 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: -217.800 (S_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: 398 Temperature: 1.100000 Total energy: -1322.255995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.255995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.255995 (E_RNA) where: Base-Base interactions energy: -790.092 where: short stacking energy: -340.436 Base-Backbone interact. energy: -3.545 local terms energy: -312.619160 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -94.556 Dist. restrs. and SS energy: -216.000 (S_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: 398 Temperature: 1.150000 Total energy: -1303.906418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.906418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.706418 (E_RNA) where: Base-Base interactions energy: -756.155 where: short stacking energy: -329.366 Base-Backbone interact. energy: -1.631 local terms energy: -322.920080 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: -223.200 (S_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: 398 Temperature: 1.200000 Total energy: -1241.082888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.082888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.282888 (E_RNA) where: Base-Base interactions energy: -725.589 where: short stacking energy: -298.583 Base-Backbone interact. energy: -1.056 local terms energy: -296.638706 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -91.125 Dist. restrs. and SS energy: -217.800 (S_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: 398 Temperature: 1.250000 Total energy: -1232.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.347153 (E_RNA) where: Base-Base interactions energy: -711.524 where: short stacking energy: -294.390 Base-Backbone interact. energy: 1.574 local terms energy: -299.397249 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1167.060112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.060112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.460112 (E_RNA) where: Base-Base interactions energy: -651.210 where: short stacking energy: -271.989 Base-Backbone interact. energy: 1.729 local terms energy: -297.979111 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: -219.600 (S_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: -1148.080855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.080855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.680855 (E_RNA) where: Base-Base interactions energy: -655.695 where: short stacking energy: -265.111 Base-Backbone interact. energy: -1.525 local terms energy: -269.460495 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: -221.400 (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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1416.409084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.409084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.209084 (E_RNA) where: Base-Base interactions energy: -817.543 where: short stacking energy: -356.706 Base-Backbone interact. energy: -1.929 local terms energy: -373.736652 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -106.056 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1426.453224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.453224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.253224 (E_RNA) where: Base-Base interactions energy: -831.041 where: short stacking energy: -365.971 Base-Backbone interact. energy: -1.566 local terms energy: -370.645474 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -109.753 Dist. restrs. and SS energy: -223.200 (S_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: 399 Temperature: 1.000000 Total energy: -1373.417593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.417593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.817593 (E_RNA) where: Base-Base interactions energy: -803.693 where: short stacking energy: -347.371 Base-Backbone interact. energy: 0.227 local terms energy: -350.352118 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -101.872 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1356.760702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.760702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.560702 (E_RNA) where: Base-Base interactions energy: -797.811 where: short stacking energy: -332.466 Base-Backbone interact. energy: -2.104 local terms energy: -333.645743 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1313.869460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.869460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.069460 (E_RNA) where: Base-Base interactions energy: -752.817 where: short stacking energy: -326.979 Base-Backbone interact. energy: -2.022 local terms energy: -341.230402 where: bonds (distance) C4'-P energy: -69.468 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -94.929 Dist. restrs. and SS energy: -217.800 (S_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: 399 Temperature: 1.150000 Total energy: -1265.764591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.764591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.164591 (E_RNA) where: Base-Base interactions energy: -736.047 where: short stacking energy: -322.508 Base-Backbone interact. energy: -3.340 local terms energy: -306.777209 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: -219.600 (S_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: -1272.149604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.149604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.349604 (E_RNA) where: Base-Base interactions energy: -738.943 where: short stacking energy: -309.196 Base-Backbone interact. energy: -2.311 local terms energy: -313.095868 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: -217.800 (S_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: 399 Temperature: 1.250000 Total energy: -1219.812342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.812342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.012342 (E_RNA) where: Base-Base interactions energy: -717.800 where: short stacking energy: -297.198 Base-Backbone interact. energy: -1.038 local terms energy: -283.174544 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: -217.800 (S_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: 399 Temperature: 1.300000 Total energy: -1177.398484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.398484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.198484 (E_RNA) where: Base-Base interactions energy: -671.169 where: short stacking energy: -290.296 Base-Backbone interact. energy: -1.416 local terms energy: -290.613033 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1114.161768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.161768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.561768 (E_RNA) where: Base-Base interactions energy: -637.496 where: short stacking energy: -265.345 Base-Backbone interact. energy: -1.869 local terms energy: -264.196198 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1426.327355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.327355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.127355 (E_RNA) where: Base-Base interactions energy: -828.691 where: short stacking energy: -375.532 Base-Backbone interact. energy: -2.779 local terms energy: -371.656542 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -113.503 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1382.580139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.580139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.380139 (E_RNA) where: Base-Base interactions energy: -819.754 where: short stacking energy: -359.724 Base-Backbone interact. energy: 0.131 local terms energy: -339.757516 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -104.690 Dist. restrs. and SS energy: -223.200 (S_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: 400 Temperature: 1.000000 Total energy: -1409.808721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.808721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.608721 (E_RNA) where: Base-Base interactions energy: -810.143 where: short stacking energy: -355.838 Base-Backbone interact. energy: -0.482 local terms energy: -375.983427 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -108.436 Dist. restrs. and SS energy: -223.200 (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: 400 Temperature: 1.050000 Total energy: -1350.381700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.381700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.181700 (E_RNA) where: Base-Base interactions energy: -799.690 where: short stacking energy: -340.925 Base-Backbone interact. energy: -2.739 local terms energy: -324.752297 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -91.047 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1324.893536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.893536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.293536 (E_RNA) where: Base-Base interactions energy: -766.958 where: short stacking energy: -335.958 Base-Backbone interact. energy: -1.927 local terms energy: -336.408433 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -75.425 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -100.345 Dist. restrs. and SS energy: -219.600 (S_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: 400 Temperature: 1.150000 Total energy: -1279.288508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.288508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.688508 (E_RNA) where: Base-Base interactions energy: -734.461 where: short stacking energy: -312.946 Base-Backbone interact. energy: -0.650 local terms energy: -324.577232 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -94.456 Dist. restrs. and SS energy: -219.600 (S_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: 400 Temperature: 1.200000 Total energy: -1265.071564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.071564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.471564 (E_RNA) where: Base-Base interactions energy: -717.197 where: short stacking energy: -305.805 Base-Backbone interact. energy: -1.812 local terms energy: -326.462710 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -92.205 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1210.451975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.451975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.651975 (E_RNA) where: Base-Base interactions energy: -698.032 where: short stacking energy: -297.790 Base-Backbone interact. energy: -1.029 local terms energy: -293.591296 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -76.675 Dist. restrs. and SS energy: -217.800 (S_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: 400 Temperature: 1.300000 Total energy: -1155.115850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.115850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.715850 (E_RNA) where: Base-Base interactions energy: -670.420 where: short stacking energy: -274.404 Base-Backbone interact. energy: -0.593 local terms energy: -262.702543 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: -221.400 (S_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: -1110.902953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.902953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.102953 (E_RNA) where: Base-Base interactions energy: -625.253 where: short stacking energy: -260.588 Base-Backbone interact. energy: 0.262 local terms energy: -268.112531 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: -217.800 (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: 401 Temperature: 0.900000 Total energy: -1425.304107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.304107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.704107 (E_RNA) where: Base-Base interactions energy: -825.858 where: short stacking energy: -359.319 Base-Backbone interact. energy: -0.797 local terms energy: -379.049219 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -82.362 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -107.836 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1407.096446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.096446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.896446 (E_RNA) where: Base-Base interactions energy: -825.842 where: short stacking energy: -348.124 Base-Backbone interact. energy: -1.898 local terms energy: -356.157053 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: -223.200 (S_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: 401 Temperature: 1.000000 Total energy: -1379.001796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.001796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.801796 (E_RNA) where: Base-Base interactions energy: -803.074 where: short stacking energy: -350.762 Base-Backbone interact. energy: -2.888 local terms energy: -349.839920 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -101.432 Dist. restrs. and SS energy: -223.200 (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: 401 Temperature: 1.050000 Total energy: -1326.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.104959 (E_RNA) where: Base-Base interactions energy: -784.889 where: short stacking energy: -327.905 Base-Backbone interact. energy: -3.292 local terms energy: -318.924067 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -71.749 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -93.632 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1305.188673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.188673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.588673 (E_RNA) where: Base-Base interactions energy: -739.449 where: short stacking energy: -320.084 Base-Backbone interact. energy: -0.620 local terms energy: -345.519138 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: -219.600 (S_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: 401 Temperature: 1.150000 Total energy: -1288.809607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.809607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.409607 (E_RNA) where: Base-Base interactions energy: -747.224 where: short stacking energy: -323.821 Base-Backbone interact. energy: -0.075 local terms energy: -320.110037 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -95.972 Dist. restrs. and SS energy: -221.400 (S_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: 401 Temperature: 1.200000 Total energy: -1239.643040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.643040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.243040 (E_RNA) where: Base-Base interactions energy: -723.373 where: short stacking energy: -308.894 Base-Backbone interact. energy: 1.128 local terms energy: -295.997781 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -90.488 Dist. restrs. and SS energy: -221.400 (S_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: 401 Temperature: 1.250000 Total energy: -1218.918221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.918221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.718221 (E_RNA) where: Base-Base interactions energy: -674.066 where: short stacking energy: -286.456 Base-Backbone interact. energy: -1.412 local terms energy: -320.240389 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -68.898 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -92.931 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1177.092840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.092840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.492840 (E_RNA) where: Base-Base interactions energy: -680.824 where: short stacking energy: -270.599 Base-Backbone interact. energy: -0.953 local terms energy: -275.715660 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -73.122 Dist. restrs. and SS energy: -219.600 (S_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: -1147.284017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.284017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.084017 (E_RNA) where: Base-Base interactions energy: -656.319 where: short stacking energy: -267.539 Base-Backbone interact. energy: -1.521 local terms energy: -275.244135 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -214.200 (S_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: 402 Temperature: 0.900000 Total energy: -1414.675703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.675703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.475703 (E_RNA) where: Base-Base interactions energy: -804.163 where: short stacking energy: -340.941 Base-Backbone interact. energy: -1.226 local terms energy: -386.087158 where: bonds (distance) C4'-P energy: -74.786 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -105.191 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1421.803027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.803027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.603027 (E_RNA) where: Base-Base interactions energy: -840.978 where: short stacking energy: -365.760 Base-Backbone interact. energy: -2.651 local terms energy: -354.973252 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -106.696 Dist. restrs. and SS energy: -223.200 (S_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: 402 Temperature: 1.000000 Total energy: -1361.314094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.314094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.114094 (E_RNA) where: Base-Base interactions energy: -798.816 where: short stacking energy: -345.925 Base-Backbone interact. energy: -0.809 local terms energy: -338.488795 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -98.047 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1381.152041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.152041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.752041 (E_RNA) where: Base-Base interactions energy: -805.680 where: short stacking energy: -335.169 Base-Backbone interact. energy: -1.585 local terms energy: -352.486932 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -81.245 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -89.220 Dist. restrs. and SS energy: -221.400 (S_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: 402 Temperature: 1.100000 Total energy: -1299.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.183361 (E_RNA) where: Base-Base interactions energy: -747.555 where: short stacking energy: -322.080 Base-Backbone interact. energy: -0.940 local terms energy: -334.688157 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: -216.000 (S_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: 402 Temperature: 1.150000 Total energy: -1308.305303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.305303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.705303 (E_RNA) where: Base-Base interactions energy: -756.147 where: short stacking energy: -321.484 Base-Backbone interact. energy: 0.960 local terms energy: -333.518436 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -97.932 Dist. restrs. and SS energy: -219.600 (S_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: 402 Temperature: 1.200000 Total energy: -1231.307446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.307446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.707446 (E_RNA) where: Base-Base interactions energy: -685.101 where: short stacking energy: -291.463 Base-Backbone interact. energy: -1.884 local terms energy: -324.722352 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -86.807 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1213.963260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.963260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.363260 (E_RNA) where: Base-Base interactions energy: -692.510 where: short stacking energy: -288.025 Base-Backbone interact. energy: -0.567 local terms energy: -301.286275 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -80.590 Dist. restrs. and SS energy: -219.600 (S_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: 402 Temperature: 1.300000 Total energy: -1187.684969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.684969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.484969 (E_RNA) where: Base-Base interactions energy: -671.386 where: short stacking energy: -274.654 Base-Backbone interact. energy: -0.816 local terms energy: -301.283375 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1142.214149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.214149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.014149 (E_RNA) where: Base-Base interactions energy: -637.983 where: short stacking energy: -255.433 Base-Backbone interact. energy: -0.991 local terms energy: -289.040256 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: -214.200 (S_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: 403 Temperature: 0.900000 Total energy: -1430.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.656132 (E_RNA) where: Base-Base interactions energy: -825.469 where: short stacking energy: -359.054 Base-Backbone interact. energy: -4.508 local terms energy: -377.678888 where: bonds (distance) C4'-P energy: -64.319 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -111.683 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1405.463338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.463338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.263338 (E_RNA) where: Base-Base interactions energy: -829.399 where: short stacking energy: -350.237 Base-Backbone interact. energy: -0.458 local terms energy: -361.406128 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -102.486 Dist. restrs. and SS energy: -214.200 (S_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: 403 Temperature: 1.000000 Total energy: -1391.222733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.222733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.822733 (E_RNA) where: Base-Base interactions energy: -793.167 where: short stacking energy: -344.540 Base-Backbone interact. energy: -1.493 local terms energy: -375.162207 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -79.070 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -105.226 Dist. restrs. and SS energy: -221.400 (S_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: 403 Temperature: 1.050000 Total energy: -1364.150765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.150765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.950765 (E_RNA) where: Base-Base interactions energy: -801.770 where: short stacking energy: -335.870 Base-Backbone interact. energy: -1.002 local terms energy: -338.178864 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -89.389 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1293.253625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.253625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.053625 (E_RNA) where: Base-Base interactions energy: -737.231 where: short stacking energy: -307.356 Base-Backbone interact. energy: -2.225 local terms energy: -330.597626 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -93.284 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1293.009871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.009871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.609871 (E_RNA) where: Base-Base interactions energy: -750.249 where: short stacking energy: -314.818 Base-Backbone interact. energy: -1.381 local terms energy: -319.980294 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -87.429 Dist. restrs. and SS energy: -221.400 (S_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: 403 Temperature: 1.200000 Total energy: -1252.480246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.480246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.880246 (E_RNA) where: Base-Base interactions energy: -724.911 where: short stacking energy: -305.933 Base-Backbone interact. energy: -0.577 local terms energy: -307.391456 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1186.483831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.483831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.683831 (E_RNA) where: Base-Base interactions energy: -676.558 where: short stacking energy: -283.572 Base-Backbone interact. energy: -1.024 local terms energy: -291.101944 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -67.404 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: -217.800 (S_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: 403 Temperature: 1.300000 Total energy: -1161.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.209585 (E_RNA) where: Base-Base interactions energy: -643.577 where: short stacking energy: -257.416 Base-Backbone interact. energy: 1.526 local terms energy: -300.158458 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: -219.600 (S_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: 403 Temperature: 1.350000 Total energy: -1147.942188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.942188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.742188 (E_RNA) where: Base-Base interactions energy: -663.887 where: short stacking energy: -272.463 Base-Backbone interact. energy: 1.051 local terms energy: -270.906831 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: -214.200 (S_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: 404 Temperature: 0.900000 Total energy: -1392.685438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.685438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.485438 (E_RNA) where: Base-Base interactions energy: -804.565 where: short stacking energy: -349.124 Base-Backbone interact. energy: -1.808 local terms energy: -363.112851 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -59.626 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1388.191255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.191255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.991255 (E_RNA) where: Base-Base interactions energy: -812.221 where: short stacking energy: -338.153 Base-Backbone interact. energy: -1.004 local terms energy: -351.766161 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -56.777 tors. eta vs tors. theta energy: -99.649 Dist. restrs. and SS energy: -223.200 (S_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: 404 Temperature: 1.000000 Total energy: -1380.768317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.768317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.168317 (E_RNA) where: Base-Base interactions energy: -818.779 where: short stacking energy: -337.065 Base-Backbone interact. energy: 0.069 local terms energy: -342.458106 where: bonds (distance) C4'-P energy: -61.051 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -99.730 Dist. restrs. and SS energy: -219.600 (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: 404 Temperature: 1.050000 Total energy: -1342.783821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.783821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.983821 (E_RNA) where: Base-Base interactions energy: -782.561 where: short stacking energy: -335.682 Base-Backbone interact. energy: 0.290 local terms energy: -342.712929 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: -217.800 (S_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: 404 Temperature: 1.100000 Total energy: -1323.080441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.080441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.080441 (E_RNA) where: Base-Base interactions energy: -760.388 where: short stacking energy: -321.490 Base-Backbone interact. energy: -1.087 local terms energy: -345.605852 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: -216.000 (S_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: 404 Temperature: 1.150000 Total energy: -1304.691182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.691182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.491182 (E_RNA) where: Base-Base interactions energy: -747.218 where: short stacking energy: -326.201 Base-Backbone interact. energy: -1.266 local terms energy: -333.007006 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -98.208 Dist. restrs. and SS energy: -223.200 (S_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: 404 Temperature: 1.200000 Total energy: -1247.970726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.970726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.370726 (E_RNA) where: Base-Base interactions energy: -722.433 where: short stacking energy: -314.315 Base-Backbone interact. energy: -1.430 local terms energy: -304.507146 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -90.343 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1177.207537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.207537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.007537 (E_RNA) where: Base-Base interactions energy: -649.327 where: short stacking energy: -273.691 Base-Backbone interact. energy: -1.616 local terms energy: -312.064056 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -80.837 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1172.315356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.315356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.715356 (E_RNA) where: Base-Base interactions energy: -656.989 where: short stacking energy: -281.437 Base-Backbone interact. energy: -2.474 local terms energy: -293.252582 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: -219.600 (S_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: 404 Temperature: 1.350000 Total energy: -1165.586822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.586822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.986822 (E_RNA) where: Base-Base interactions energy: -666.089 where: short stacking energy: -278.416 Base-Backbone interact. energy: -1.005 local terms energy: -278.893056 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -76.275 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1397.994980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.994980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.794980 (E_RNA) where: Base-Base interactions energy: -797.356 where: short stacking energy: -348.610 Base-Backbone interact. energy: -1.951 local terms energy: -375.487963 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -78.828 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -104.351 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1413.407837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.407837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.007837 (E_RNA) where: Base-Base interactions energy: -817.095 where: short stacking energy: -358.347 Base-Backbone interact. energy: -3.276 local terms energy: -371.637536 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -57.808 tors. eta vs tors. theta energy: -107.202 Dist. restrs. and SS energy: -221.400 (S_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: 405 Temperature: 1.000000 Total energy: -1374.308282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.308282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.108282 (E_RNA) where: Base-Base interactions energy: -802.148 where: short stacking energy: -352.022 Base-Backbone interact. energy: -1.306 local terms energy: -347.654193 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -98.171 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1366.327697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.327697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.327697 (E_RNA) where: Base-Base interactions energy: -793.102 where: short stacking energy: -348.019 Base-Backbone interact. energy: -1.469 local terms energy: -355.756470 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1304.537581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.537581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.537581 (E_RNA) where: Base-Base interactions energy: -760.721 where: short stacking energy: -325.273 Base-Backbone interact. energy: -0.302 local terms energy: -327.515091 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -91.552 Dist. restrs. and SS energy: -216.000 (S_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: 405 Temperature: 1.150000 Total energy: -1285.831783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.831783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.431783 (E_RNA) where: Base-Base interactions energy: -751.390 where: short stacking energy: -319.391 Base-Backbone interact. energy: -0.701 local terms energy: -312.340686 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: -221.400 (S_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: 405 Temperature: 1.200000 Total energy: -1227.976942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.976942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.376942 (E_RNA) where: Base-Base interactions energy: -718.321 where: short stacking energy: -305.512 Base-Backbone interact. energy: -0.936 local terms energy: -289.119493 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1176.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.644083 (E_RNA) where: Base-Base interactions energy: -668.537 where: short stacking energy: -282.058 Base-Backbone interact. energy: -2.194 local terms energy: -287.913830 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: -217.800 (S_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: 405 Temperature: 1.300000 Total energy: -1179.506444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.506444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.706444 (E_RNA) where: Base-Base interactions energy: -681.009 where: short stacking energy: -302.869 Base-Backbone interact. energy: 0.006 local terms energy: -280.702875 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: -217.800 (S_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: 405 Temperature: 1.350000 Total energy: -1158.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.068237 (E_RNA) where: Base-Base interactions energy: -653.260 where: short stacking energy: -274.309 Base-Backbone interact. energy: 0.264 local terms energy: -293.072546 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -93.619 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1443.060659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.060659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.660659 (E_RNA) where: Base-Base interactions energy: -854.157 where: short stacking energy: -352.768 Base-Backbone interact. energy: -2.096 local terms energy: -365.408045 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -58.283 tors. eta vs tors. theta energy: -99.269 Dist. restrs. and SS energy: -221.400 (S_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: 406 Temperature: 0.950000 Total energy: -1395.604866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.604866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.204866 (E_RNA) where: Base-Base interactions energy: -822.922 where: short stacking energy: -347.939 Base-Backbone interact. energy: -3.039 local terms energy: -348.244106 where: bonds (distance) C4'-P energy: -73.453 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -97.496 Dist. restrs. and SS energy: -221.400 (S_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: 406 Temperature: 1.000000 Total energy: -1399.531608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.531608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.331608 (E_RNA) where: Base-Base interactions energy: -810.780 where: short stacking energy: -357.069 Base-Backbone interact. energy: -0.683 local terms energy: -364.868693 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -109.085 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1340.981939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.981939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.181939 (E_RNA) where: Base-Base interactions energy: -788.268 where: short stacking energy: -323.627 Base-Backbone interact. energy: -1.376 local terms energy: -333.537703 where: bonds (distance) C4'-P energy: -66.342 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -94.863 Dist. restrs. and SS energy: -217.800 (S_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: 406 Temperature: 1.100000 Total energy: -1312.013437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.013437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.413437 (E_RNA) where: Base-Base interactions energy: -764.357 where: short stacking energy: -323.942 Base-Backbone interact. energy: -0.883 local terms energy: -327.172845 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -78.275 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -95.819 Dist. restrs. and SS energy: -219.600 (S_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: 406 Temperature: 1.150000 Total energy: -1281.850567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.850567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.050567 (E_RNA) where: Base-Base interactions energy: -740.349 where: short stacking energy: -319.918 Base-Backbone interact. energy: -1.346 local terms energy: -322.355566 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: -217.800 (S_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: 406 Temperature: 1.200000 Total energy: -1238.129325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.129325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.729325 (E_RNA) where: Base-Base interactions energy: -704.842 where: short stacking energy: -294.433 Base-Backbone interact. energy: 0.015 local terms energy: -311.902494 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -88.604 Dist. restrs. and SS energy: -221.400 (S_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: 406 Temperature: 1.250000 Total energy: -1170.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.209812 (E_RNA) where: Base-Base interactions energy: -670.008 where: short stacking energy: -293.900 Base-Backbone interact. energy: -1.647 local terms energy: -282.554447 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1192.387111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.387111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.387111 (E_RNA) where: Base-Base interactions energy: -682.635 where: short stacking energy: -284.825 Base-Backbone interact. energy: -1.811 local terms energy: -291.941606 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: -216.000 (S_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: 406 Temperature: 1.350000 Total energy: -1136.977295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.977295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.377295 (E_RNA) where: Base-Base interactions energy: -649.402 where: short stacking energy: -268.222 Base-Backbone interact. energy: -0.775 local terms energy: -267.200573 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1436.996040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.996040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.796040 (E_RNA) where: Base-Base interactions energy: -853.769 where: short stacking energy: -361.345 Base-Backbone interact. energy: -1.818 local terms energy: -358.209347 where: bonds (distance) C4'-P energy: -67.625 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -98.017 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1379.684209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.684209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.884209 (E_RNA) where: Base-Base interactions energy: -801.343 where: short stacking energy: -341.624 Base-Backbone interact. energy: -1.112 local terms energy: -359.429163 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -94.120 Dist. restrs. and SS energy: -217.800 (S_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: 407 Temperature: 1.000000 Total energy: -1390.366548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.366548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.766548 (E_RNA) where: Base-Base interactions energy: -804.859 where: short stacking energy: -360.586 Base-Backbone interact. energy: -1.993 local terms energy: -363.914282 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -105.173 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1326.954256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.954256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.554256 (E_RNA) where: Base-Base interactions energy: -754.684 where: short stacking energy: -326.245 Base-Backbone interact. energy: -0.735 local terms energy: -350.135513 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -99.353 Dist. restrs. and SS energy: -221.400 (S_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: 407 Temperature: 1.100000 Total energy: -1329.076854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.076854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.876854 (E_RNA) where: Base-Base interactions energy: -779.195 where: short stacking energy: -330.919 Base-Backbone interact. energy: -2.706 local terms energy: -323.975816 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -96.547 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1288.112085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.112085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.312085 (E_RNA) where: Base-Base interactions energy: -743.665 where: short stacking energy: -318.277 Base-Backbone interact. energy: 0.004 local terms energy: -326.651026 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -90.295 Dist. restrs. and SS energy: -217.800 (S_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: 407 Temperature: 1.200000 Total energy: -1241.940630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.940630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.340630 (E_RNA) where: Base-Base interactions energy: -698.315 where: short stacking energy: -305.123 Base-Backbone interact. energy: 1.874 local terms energy: -325.899392 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -90.538 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1211.564771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.564771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.764771 (E_RNA) where: Base-Base interactions energy: -689.316 where: short stacking energy: -284.418 Base-Backbone interact. energy: 0.813 local terms energy: -305.261302 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: -217.800 (S_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: 407 Temperature: 1.300000 Total energy: -1148.664430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.664430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.064430 (E_RNA) where: Base-Base interactions energy: -629.399 where: short stacking energy: -258.522 Base-Backbone interact. energy: -1.570 local terms energy: -307.095220 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: -210.600 (S_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: 407 Temperature: 1.350000 Total energy: -1148.520009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.520009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.920009 (E_RNA) where: Base-Base interactions energy: -655.016 where: short stacking energy: -266.551 Base-Backbone interact. energy: -0.834 local terms energy: -273.069878 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1401.576163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.176163 (E_RNA) where: Base-Base interactions energy: -820.986 where: short stacking energy: -339.750 Base-Backbone interact. energy: -2.775 local terms energy: -356.414715 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -92.010 Dist. restrs. and SS energy: -221.400 (S_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: 408 Temperature: 0.950000 Total energy: -1416.902889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.902889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.702889 (E_RNA) where: Base-Base interactions energy: -817.096 where: short stacking energy: -349.846 Base-Backbone interact. energy: -1.326 local terms energy: -375.281346 where: bonds (distance) C4'-P energy: -69.342 bonds (distance) P-C4' energy: -69.390 flat angles C4'-P-C4' energy: -82.968 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -103.221 Dist. restrs. and SS energy: -223.200 (S_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: 408 Temperature: 1.000000 Total energy: -1373.327563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.327563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.927563 (E_RNA) where: Base-Base interactions energy: -810.235 where: short stacking energy: -347.734 Base-Backbone interact. energy: -2.959 local terms energy: -338.733595 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -102.464 Dist. restrs. and SS energy: -221.400 (S_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: 408 Temperature: 1.050000 Total energy: -1318.715756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.715756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.915756 (E_RNA) where: Base-Base interactions energy: -750.620 where: short stacking energy: -335.902 Base-Backbone interact. energy: -2.380 local terms energy: -347.915985 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -96.016 Dist. restrs. and SS energy: -217.800 (S_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: 408 Temperature: 1.100000 Total energy: -1309.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.341213 (E_RNA) where: Base-Base interactions energy: -754.116 where: short stacking energy: -320.180 Base-Backbone interact. energy: 0.825 local terms energy: -335.050488 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1286.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.836692 (E_RNA) where: Base-Base interactions energy: -747.581 where: short stacking energy: -307.629 Base-Backbone interact. energy: -1.702 local terms energy: -313.553728 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: -223.200 (S_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: 408 Temperature: 1.200000 Total energy: -1257.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.179829 (E_RNA) where: Base-Base interactions energy: -701.942 where: short stacking energy: -305.834 Base-Backbone interact. energy: -0.277 local terms energy: -333.961475 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -95.457 Dist. restrs. and SS energy: -221.400 (S_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: -1230.408360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.408360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.208360 (E_RNA) where: Base-Base interactions energy: -699.950 where: short stacking energy: -307.783 Base-Backbone interact. energy: -0.862 local terms energy: -306.396332 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -87.730 Dist. restrs. and SS energy: -223.200 (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: 408 Temperature: 1.300000 Total energy: -1126.499891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.499891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.299891 (E_RNA) where: Base-Base interactions energy: -638.949 where: short stacking energy: -269.720 Base-Backbone interact. energy: 0.475 local terms energy: -273.825650 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1138.070265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.070265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.470265 (E_RNA) where: Base-Base interactions energy: -639.370 where: short stacking energy: -261.901 Base-Backbone interact. energy: -1.961 local terms energy: -277.139736 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1431.792497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.792497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.992497 (E_RNA) where: Base-Base interactions energy: -846.290 where: short stacking energy: -354.200 Base-Backbone interact. energy: -3.211 local terms energy: -364.491272 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -73.270 flat angles C4'-P-C4' energy: -70.826 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -106.665 Dist. restrs. and SS energy: -217.800 (S_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: 409 Temperature: 0.950000 Total energy: -1409.600135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.600135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.200135 (E_RNA) where: Base-Base interactions energy: -815.717 where: short stacking energy: -358.554 Base-Backbone interact. energy: -1.965 local terms energy: -370.517893 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: -221.400 (S_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: 409 Temperature: 1.000000 Total energy: -1408.852718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.852718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.452718 (E_RNA) where: Base-Base interactions energy: -827.020 where: short stacking energy: -356.459 Base-Backbone interact. energy: -2.609 local terms energy: -357.823231 where: bonds (distance) C4'-P energy: -70.058 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -103.006 Dist. restrs. and SS energy: -221.400 (S_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: 409 Temperature: 1.050000 Total energy: -1342.026324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.026324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.026324 (E_RNA) where: Base-Base interactions energy: -766.145 where: short stacking energy: -323.613 Base-Backbone interact. energy: -1.601 local terms energy: -358.280360 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -69.935 flat angles P-C4'-P energy: -60.513 tors. eta vs tors. theta energy: -97.938 Dist. restrs. and SS energy: -216.000 (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: 409 Temperature: 1.100000 Total energy: -1330.829988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.829988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.429988 (E_RNA) where: Base-Base interactions energy: -764.984 where: short stacking energy: -336.266 Base-Backbone interact. energy: -1.660 local terms energy: -342.785667 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -100.928 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1293.769524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.169524 (E_RNA) where: Base-Base interactions energy: -754.236 where: short stacking energy: -323.402 Base-Backbone interact. energy: -1.214 local terms energy: -318.719593 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -87.718 Dist. restrs. and SS energy: -219.600 (S_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: 409 Temperature: 1.200000 Total energy: -1238.708134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.708134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.308134 (E_RNA) where: Base-Base interactions energy: -698.732 where: short stacking energy: -292.520 Base-Backbone interact. energy: -1.839 local terms energy: -316.737204 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -221.400 (S_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: 409 Temperature: 1.250000 Total energy: -1206.065298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.065298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.265298 (E_RNA) where: Base-Base interactions energy: -686.972 where: short stacking energy: -300.968 Base-Backbone interact. energy: 0.348 local terms energy: -301.641791 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -84.538 Dist. restrs. and SS energy: -217.800 (S_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: 409 Temperature: 1.300000 Total energy: -1152.239422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.239422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.639422 (E_RNA) where: Base-Base interactions energy: -649.965 where: short stacking energy: -267.937 Base-Backbone interact. energy: -0.478 local terms energy: -282.196082 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: -219.600 (S_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: 409 Temperature: 1.350000 Total energy: -1107.635035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.635035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.035035 (E_RNA) where: Base-Base interactions energy: -654.849 where: short stacking energy: -267.352 Base-Backbone interact. energy: -1.475 local terms energy: -231.711154 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1411.961969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.961969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.761969 (E_RNA) where: Base-Base interactions energy: -820.047 where: short stacking energy: -349.958 Base-Backbone interact. energy: -2.165 local terms energy: -366.549345 where: bonds (distance) C4'-P energy: -61.002 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -60.806 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1403.190669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.190669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.790669 (E_RNA) where: Base-Base interactions energy: -810.833 where: short stacking energy: -356.702 Base-Backbone interact. energy: -0.982 local terms energy: -369.975925 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -103.018 Dist. restrs. and SS energy: -221.400 (S_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: 410 Temperature: 1.000000 Total energy: -1383.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.805434 (E_RNA) where: Base-Base interactions energy: -810.869 where: short stacking energy: -341.516 Base-Backbone interact. energy: -2.222 local terms energy: -350.714965 where: bonds (distance) C4'-P energy: -64.181 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -53.105 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1342.519351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.519351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.119351 (E_RNA) where: Base-Base interactions energy: -786.068 where: short stacking energy: -337.132 Base-Backbone interact. energy: -1.322 local terms energy: -333.729290 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -100.849 Dist. restrs. and SS energy: -221.400 (S_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: 410 Temperature: 1.100000 Total energy: -1329.525603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.525603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.725603 (E_RNA) where: Base-Base interactions energy: -761.251 where: short stacking energy: -342.448 Base-Backbone interact. energy: -1.840 local terms energy: -348.634936 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -81.066 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -103.405 Dist. restrs. and SS energy: -217.800 (S_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: 410 Temperature: 1.150000 Total energy: -1289.805186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.805186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.405186 (E_RNA) where: Base-Base interactions energy: -746.220 where: short stacking energy: -321.217 Base-Backbone interact. energy: 1.012 local terms energy: -323.196988 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: -221.400 (S_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: 410 Temperature: 1.200000 Total energy: -1246.811343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.811343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.611343 (E_RNA) where: Base-Base interactions energy: -720.175 where: short stacking energy: -305.165 Base-Backbone interact. energy: -2.030 local terms energy: -301.405583 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -66.795 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -92.340 Dist. restrs. and SS energy: -223.200 (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: 410 Temperature: 1.250000 Total energy: -1208.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.039925 (E_RNA) where: Base-Base interactions energy: -694.892 where: short stacking energy: -293.601 Base-Backbone interact. energy: 0.861 local terms energy: -295.008808 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -79.967 Dist. restrs. and SS energy: -219.600 (S_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: -1131.426637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.426637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.226637 (E_RNA) where: Base-Base interactions energy: -632.087 where: short stacking energy: -248.328 Base-Backbone interact. energy: 0.111 local terms energy: -285.251423 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -51.921 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1118.219970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.219970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.619970 (E_RNA) where: Base-Base interactions energy: -620.122 where: short stacking energy: -262.951 Base-Backbone interact. energy: 2.761 local terms energy: -281.259021 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1412.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.129903 (E_RNA) where: Base-Base interactions energy: -819.478 where: short stacking energy: -351.468 Base-Backbone interact. energy: -3.281 local terms energy: -366.370735 where: bonds (distance) C4'-P energy: -71.764 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -99.453 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1413.958587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.958587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.558587 (E_RNA) where: Base-Base interactions energy: -814.415 where: short stacking energy: -367.083 Base-Backbone interact. energy: 0.235 local terms energy: -378.378499 where: bonds (distance) C4'-P energy: -74.900 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -105.837 Dist. restrs. and SS energy: -221.400 (S_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: 411 Temperature: 1.000000 Total energy: -1385.093149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.693149 (E_RNA) where: Base-Base interactions energy: -808.733 where: short stacking energy: -335.640 Base-Backbone interact. energy: -2.706 local terms energy: -352.254398 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -108.983 Dist. restrs. and SS energy: -221.400 (S_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: 411 Temperature: 1.050000 Total energy: -1374.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.561576 (E_RNA) where: Base-Base interactions energy: -798.043 where: short stacking energy: -350.607 Base-Backbone interact. energy: -0.883 local terms energy: -357.636323 where: bonds (distance) C4'-P energy: -62.573 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -98.349 Dist. restrs. and SS energy: -217.800 (S_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: 411 Temperature: 1.100000 Total energy: -1302.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.501642 (E_RNA) where: Base-Base interactions energy: -741.661 where: short stacking energy: -322.840 Base-Backbone interact. energy: -1.069 local terms energy: -343.771163 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -104.068 Dist. restrs. and SS energy: -216.000 (S_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: 411 Temperature: 1.150000 Total energy: -1292.866063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.866063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.466063 (E_RNA) where: Base-Base interactions energy: -745.048 where: short stacking energy: -314.887 Base-Backbone interact. energy: -0.790 local terms energy: -325.628580 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: -221.400 (S_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: 411 Temperature: 1.200000 Total energy: -1240.275035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.275035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.275035 (E_RNA) where: Base-Base interactions energy: -717.047 where: short stacking energy: -307.559 Base-Backbone interact. energy: -1.022 local terms energy: -306.206416 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -87.899 Dist. restrs. and SS energy: -216.000 (S_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: 411 Temperature: 1.250000 Total energy: -1183.130857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.130857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.730857 (E_RNA) where: Base-Base interactions energy: -653.787 where: short stacking energy: -286.602 Base-Backbone interact. energy: -0.964 local terms energy: -306.980201 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: -221.400 (S_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: -1176.885932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.885932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.285932 (E_RNA) where: Base-Base interactions energy: -673.618 where: short stacking energy: -283.844 Base-Backbone interact. energy: 2.103 local terms energy: -285.770943 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: -219.600 (S_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: 411 Temperature: 1.350000 Total energy: -1130.717757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.717757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.517757 (E_RNA) where: Base-Base interactions energy: -646.200 where: short stacking energy: -271.164 Base-Backbone interact. energy: -0.453 local terms energy: -269.865441 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: -214.200 (S_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: 412 Temperature: 0.900000 Total energy: -1409.794025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.794025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.994025 (E_RNA) where: Base-Base interactions energy: -820.308 where: short stacking energy: -342.884 Base-Backbone interact. energy: -1.085 local terms energy: -370.601752 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -78.033 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -99.038 Dist. restrs. and SS energy: -217.800 (S_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: 412 Temperature: 0.950000 Total energy: -1401.601096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.601096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.401096 (E_RNA) where: Base-Base interactions energy: -811.014 where: short stacking energy: -355.096 Base-Backbone interact. energy: -1.788 local terms energy: -365.598623 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -105.511 Dist. restrs. and SS energy: -223.200 (S_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: 412 Temperature: 1.000000 Total energy: -1390.279424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.279424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.679424 (E_RNA) where: Base-Base interactions energy: -801.419 where: short stacking energy: -354.138 Base-Backbone interact. energy: -4.510 local terms energy: -364.750559 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -109.260 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1364.760380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.760380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.160380 (E_RNA) where: Base-Base interactions energy: -800.872 where: short stacking energy: -329.813 Base-Backbone interact. energy: -1.463 local terms energy: -342.825779 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -92.261 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1282.110338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.110338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.910338 (E_RNA) where: Base-Base interactions energy: -741.194 where: short stacking energy: -301.575 Base-Backbone interact. energy: -1.427 local terms energy: -316.289627 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -76.160 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1263.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.243733 (E_RNA) where: Base-Base interactions energy: -714.848 where: short stacking energy: -303.888 Base-Backbone interact. energy: -3.822 local terms energy: -323.574078 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -94.446 Dist. restrs. and SS energy: -221.400 (S_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: 412 Temperature: 1.200000 Total energy: -1226.635265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.635265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.235265 (E_RNA) where: Base-Base interactions energy: -719.473 where: short stacking energy: -299.366 Base-Backbone interact. energy: -1.144 local terms energy: -284.618451 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -83.929 Dist. restrs. and SS energy: -221.400 (S_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: 412 Temperature: 1.250000 Total energy: -1197.970174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.970174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.370174 (E_RNA) where: Base-Base interactions energy: -676.102 where: short stacking energy: -284.715 Base-Backbone interact. energy: 0.460 local terms energy: -311.727330 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: -210.600 (S_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: 412 Temperature: 1.300000 Total energy: -1157.311688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.311688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.511688 (E_RNA) where: Base-Base interactions energy: -640.336 where: short stacking energy: -274.156 Base-Backbone interact. energy: -1.182 local terms energy: -297.994027 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: -217.800 (S_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: 412 Temperature: 1.350000 Total energy: -1119.724039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.724039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.124039 (E_RNA) where: Base-Base interactions energy: -664.540 where: short stacking energy: -280.390 Base-Backbone interact. energy: 8.408 local terms energy: -243.992062 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1430.246481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.246481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.846481 (E_RNA) where: Base-Base interactions energy: -839.888 where: short stacking energy: -359.783 Base-Backbone interact. energy: -1.051 local terms energy: -367.908161 where: bonds (distance) C4'-P energy: -62.554 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -78.222 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -104.393 Dist. restrs. and SS energy: -221.400 (S_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: 413 Temperature: 0.950000 Total energy: -1402.230543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.230543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.830543 (E_RNA) where: Base-Base interactions energy: -818.211 where: short stacking energy: -356.335 Base-Backbone interact. energy: 0.397 local terms energy: -363.016134 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -101.759 Dist. restrs. and SS energy: -221.400 (S_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: 413 Temperature: 1.000000 Total energy: -1382.364757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.364757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.764757 (E_RNA) where: Base-Base interactions energy: -811.467 where: short stacking energy: -351.421 Base-Backbone interact. energy: 0.643 local terms energy: -351.941158 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -54.595 tors. eta vs tors. theta energy: -102.148 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1323.439732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.439732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.039732 (E_RNA) where: Base-Base interactions energy: -765.770 where: short stacking energy: -323.859 Base-Backbone interact. energy: -0.449 local terms energy: -335.820521 where: bonds (distance) C4'-P energy: -68.947 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -94.564 Dist. restrs. and SS energy: -221.400 (S_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: 413 Temperature: 1.100000 Total energy: -1354.625425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.625425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.625425 (E_RNA) where: Base-Base interactions energy: -774.228 where: short stacking energy: -334.459 Base-Backbone interact. energy: -0.782 local terms energy: -363.614711 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -75.896 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -101.703 Dist. restrs. and SS energy: -216.000 (S_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: 413 Temperature: 1.150000 Total energy: -1260.823454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.823454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.023454 (E_RNA) where: Base-Base interactions energy: -726.084 where: short stacking energy: -307.252 Base-Backbone interact. energy: -0.570 local terms energy: -316.368558 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -76.574 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: -217.800 (S_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: 413 Temperature: 1.200000 Total energy: -1214.559910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.559910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.359910 (E_RNA) where: Base-Base interactions energy: -688.561 where: short stacking energy: -282.971 Base-Backbone interact. energy: -1.058 local terms energy: -301.741568 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: -223.200 (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: 413 Temperature: 1.250000 Total energy: -1206.993338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.993338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.193338 (E_RNA) where: Base-Base interactions energy: -709.183 where: short stacking energy: -285.008 Base-Backbone interact. energy: -1.899 local terms energy: -278.111979 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -81.422 Dist. restrs. and SS energy: -217.800 (S_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: 413 Temperature: 1.300000 Total energy: -1172.267851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.267851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.667851 (E_RNA) where: Base-Base interactions energy: -672.035 where: short stacking energy: -285.235 Base-Backbone interact. energy: 2.277 local terms energy: -282.909563 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -219.600 (S_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: 413 Temperature: 1.350000 Total energy: -1150.030939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.030939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.430939 (E_RNA) where: Base-Base interactions energy: -653.168 where: short stacking energy: -281.357 Base-Backbone interact. energy: -2.832 local terms energy: -274.430656 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1412.178800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.178800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.778800 (E_RNA) where: Base-Base interactions energy: -838.941 where: short stacking energy: -366.859 Base-Backbone interact. energy: 0.291 local terms energy: -352.129560 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -75.515 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -103.710 Dist. restrs. and SS energy: -221.400 (S_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: 414 Temperature: 0.950000 Total energy: -1428.603783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.203783 (E_RNA) where: Base-Base interactions energy: -845.555 where: short stacking energy: -372.588 Base-Backbone interact. energy: 2.805 local terms energy: -364.453681 where: bonds (distance) C4'-P energy: -65.493 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -56.413 tors. eta vs tors. theta energy: -106.753 Dist. restrs. and SS energy: -221.400 (S_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: 414 Temperature: 1.000000 Total energy: -1387.105562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.105562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.905562 (E_RNA) where: Base-Base interactions energy: -816.958 where: short stacking energy: -357.158 Base-Backbone interact. energy: -0.769 local terms energy: -346.179402 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -105.823 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1338.240101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.240101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.840101 (E_RNA) where: Base-Base interactions energy: -774.633 where: short stacking energy: -335.521 Base-Backbone interact. energy: -2.195 local terms energy: -340.011936 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -94.235 Dist. restrs. and SS energy: -221.400 (S_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: 414 Temperature: 1.100000 Total energy: -1321.366603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.366603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.566603 (E_RNA) where: Base-Base interactions energy: -771.414 where: short stacking energy: -333.096 Base-Backbone interact. energy: -0.649 local terms energy: -331.503306 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -97.908 Dist. restrs. and SS energy: -217.800 (S_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: 414 Temperature: 1.150000 Total energy: -1311.324788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.324788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.524788 (E_RNA) where: Base-Base interactions energy: -761.582 where: short stacking energy: -318.357 Base-Backbone interact. energy: 0.463 local terms energy: -332.405394 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -93.512 Dist. restrs. and SS energy: -217.800 (S_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: 414 Temperature: 1.200000 Total energy: -1259.253022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.253022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.653022 (E_RNA) where: Base-Base interactions energy: -725.731 where: short stacking energy: -318.371 Base-Backbone interact. energy: -0.298 local terms energy: -313.624272 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -93.527 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1243.099206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.099206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.499206 (E_RNA) where: Base-Base interactions energy: -706.850 where: short stacking energy: -307.441 Base-Backbone interact. energy: -0.290 local terms energy: -316.359836 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -89.878 Dist. restrs. and SS energy: -219.600 (S_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: 414 Temperature: 1.300000 Total energy: -1208.952628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.952628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.952628 (E_RNA) where: Base-Base interactions energy: -709.571 where: short stacking energy: -305.156 Base-Backbone interact. energy: -1.256 local terms energy: -282.125253 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: -216.000 (S_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: 414 Temperature: 1.350000 Total energy: -1137.852953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.852953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.052953 (E_RNA) where: Base-Base interactions energy: -648.939 where: short stacking energy: -272.785 Base-Backbone interact. energy: 1.770 local terms energy: -272.883450 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1423.361832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.361832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.961832 (E_RNA) where: Base-Base interactions energy: -827.262 where: short stacking energy: -348.386 Base-Backbone interact. energy: -3.731 local terms energy: -370.968677 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -57.928 tors. eta vs tors. theta energy: -110.421 Dist. restrs. and SS energy: -221.400 (S_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: 415 Temperature: 0.950000 Total energy: -1418.986929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.986929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.586929 (E_RNA) where: Base-Base interactions energy: -819.871 where: short stacking energy: -351.597 Base-Backbone interact. energy: -2.243 local terms energy: -375.473046 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -103.374 Dist. restrs. and SS energy: -221.400 (S_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: 415 Temperature: 1.000000 Total energy: -1372.143538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.143538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.743538 (E_RNA) where: Base-Base interactions energy: -801.591 where: short stacking energy: -342.135 Base-Backbone interact. energy: 0.393 local terms energy: -349.546094 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -104.120 Dist. restrs. and SS energy: -221.400 (S_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: 415 Temperature: 1.050000 Total energy: -1344.505079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.505079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.105079 (E_RNA) where: Base-Base interactions energy: -781.549 where: short stacking energy: -331.274 Base-Backbone interact. energy: -2.632 local terms energy: -338.923277 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: -221.400 (S_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: 415 Temperature: 1.100000 Total energy: -1343.822987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.822987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.422987 (E_RNA) where: Base-Base interactions energy: -793.643 where: short stacking energy: -339.821 Base-Backbone interact. energy: -1.490 local terms energy: -327.290398 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -102.210 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1291.481341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.481341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.881341 (E_RNA) where: Base-Base interactions energy: -740.579 where: short stacking energy: -315.499 Base-Backbone interact. energy: -1.002 local terms energy: -330.300570 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -91.822 Dist. restrs. and SS energy: -219.600 (S_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: 415 Temperature: 1.200000 Total energy: -1245.654186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.654186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.854186 (E_RNA) where: Base-Base interactions energy: -706.918 where: short stacking energy: -299.126 Base-Backbone interact. energy: 1.013 local terms energy: -321.949879 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -77.002 Dist. restrs. and SS energy: -217.800 (S_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: 415 Temperature: 1.250000 Total energy: -1246.233185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.233185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.433185 (E_RNA) where: Base-Base interactions energy: -715.360 where: short stacking energy: -304.510 Base-Backbone interact. energy: -1.710 local terms energy: -311.362974 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -217.800 (S_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: 415 Temperature: 1.300000 Total energy: -1192.877648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.877648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.277648 (E_RNA) where: Base-Base interactions energy: -690.274 where: short stacking energy: -288.399 Base-Backbone interact. energy: 0.226 local terms energy: -283.229862 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: -219.600 (S_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: 415 Temperature: 1.350000 Total energy: -1138.434723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.434723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.034723 (E_RNA) where: Base-Base interactions energy: -643.415 where: short stacking energy: -258.978 Base-Backbone interact. energy: 0.099 local terms energy: -282.718479 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1418.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.753053 (E_RNA) where: Base-Base interactions energy: -831.009 where: short stacking energy: -352.386 Base-Backbone interact. energy: -3.245 local terms energy: -361.498567 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -54.950 tors. eta vs tors. theta energy: -107.544 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1428.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.879971 (E_RNA) where: Base-Base interactions energy: -839.058 where: short stacking energy: -363.708 Base-Backbone interact. energy: -1.534 local terms energy: -364.287956 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -75.999 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -113.600 Dist. restrs. and SS energy: -223.200 (S_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: 416 Temperature: 1.000000 Total energy: -1374.222642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.222642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.622642 (E_RNA) where: Base-Base interactions energy: -801.023 where: short stacking energy: -344.329 Base-Backbone interact. energy: -2.586 local terms energy: -351.014002 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -101.441 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1352.853593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.853593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.653593 (E_RNA) where: Base-Base interactions energy: -791.732 where: short stacking energy: -346.157 Base-Backbone interact. energy: -2.075 local terms energy: -335.845913 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -98.870 Dist. restrs. and SS energy: -223.200 (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: 416 Temperature: 1.100000 Total energy: -1329.295585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.295585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.095585 (E_RNA) where: Base-Base interactions energy: -763.877 where: short stacking energy: -336.941 Base-Backbone interact. energy: 4.719 local terms energy: -346.937919 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -74.198 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -99.783 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1286.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.423169 (E_RNA) where: Base-Base interactions energy: -738.373 where: short stacking energy: -335.801 Base-Backbone interact. energy: 3.257 local terms energy: -328.306607 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -100.047 Dist. restrs. and SS energy: -223.200 (S_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: 416 Temperature: 1.200000 Total energy: -1239.907182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.907182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.507182 (E_RNA) where: Base-Base interactions energy: -722.621 where: short stacking energy: -291.642 Base-Backbone interact. energy: -1.240 local terms energy: -294.645658 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: -221.400 (S_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: 416 Temperature: 1.250000 Total energy: -1206.411013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.411013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.411013 (E_RNA) where: Base-Base interactions energy: -682.577 where: short stacking energy: -290.933 Base-Backbone interact. energy: -0.835 local terms energy: -306.999110 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1237.158614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.158614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.358614 (E_RNA) where: Base-Base interactions energy: -720.040 where: short stacking energy: -296.769 Base-Backbone interact. energy: 0.498 local terms energy: -299.816561 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: -217.800 (S_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: -1135.751320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.751320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.951320 (E_RNA) where: Base-Base interactions energy: -651.120 where: short stacking energy: -267.146 Base-Backbone interact. energy: 3.155 local terms energy: -269.986585 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1418.875163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.875163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.475163 (E_RNA) where: Base-Base interactions energy: -823.587 where: short stacking energy: -348.437 Base-Backbone interact. energy: -1.468 local terms energy: -372.419680 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -54.050 tors. eta vs tors. theta energy: -111.215 Dist. restrs. and SS energy: -221.400 (S_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: 417 Temperature: 0.950000 Total energy: -1412.402357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.402357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.802357 (E_RNA) where: Base-Base interactions energy: -812.477 where: short stacking energy: -359.590 Base-Backbone interact. energy: -1.756 local terms energy: -378.569736 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -112.294 Dist. restrs. and SS energy: -219.600 (S_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: 417 Temperature: 1.000000 Total energy: -1362.918480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.918480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.718480 (E_RNA) where: Base-Base interactions energy: -788.080 where: short stacking energy: -347.323 Base-Backbone interact. energy: -0.048 local terms energy: -351.590955 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -72.648 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -102.548 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1343.031117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.031117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.631117 (E_RNA) where: Base-Base interactions energy: -789.187 where: short stacking energy: -333.599 Base-Backbone interact. energy: -2.827 local terms energy: -329.616358 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: -221.400 (S_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: -1325.183146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.183146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.583146 (E_RNA) where: Base-Base interactions energy: -759.861 where: short stacking energy: -328.372 Base-Backbone interact. energy: 0.668 local terms energy: -346.389717 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -74.093 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -98.525 Dist. restrs. and SS energy: -219.600 (S_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: -1287.048365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.048365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.448365 (E_RNA) where: Base-Base interactions energy: -744.762 where: short stacking energy: -323.938 Base-Backbone interact. energy: -0.864 local terms energy: -321.822176 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -94.424 Dist. restrs. and SS energy: -219.600 (S_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: 417 Temperature: 1.200000 Total energy: -1263.761667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.761667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.161667 (E_RNA) where: Base-Base interactions energy: -725.285 where: short stacking energy: -305.681 Base-Backbone interact. energy: -0.655 local terms energy: -318.221497 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -90.487 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1232.044153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.044153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.444153 (E_RNA) where: Base-Base interactions energy: -725.554 where: short stacking energy: -311.218 Base-Backbone interact. energy: -0.566 local terms energy: -295.324230 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -89.807 Dist. restrs. and SS energy: -210.600 (S_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: 417 Temperature: 1.300000 Total energy: -1192.379837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.379837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.379837 (E_RNA) where: Base-Base interactions energy: -684.509 where: short stacking energy: -286.212 Base-Backbone interact. energy: -1.518 local terms energy: -290.353059 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: -216.000 (S_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: -1152.596441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.596441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.396441 (E_RNA) where: Base-Base interactions energy: -666.730 where: short stacking energy: -277.584 Base-Backbone interact. energy: 0.046 local terms energy: -262.712441 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: -223.200 (S_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: -1431.807123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.807123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.607123 (E_RNA) where: Base-Base interactions energy: -834.581 where: short stacking energy: -361.759 Base-Backbone interact. energy: -2.821 local terms energy: -371.205431 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1411.403811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.403811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.003811 (E_RNA) where: Base-Base interactions energy: -831.511 where: short stacking energy: -358.135 Base-Backbone interact. energy: -1.870 local terms energy: -356.622506 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -108.012 Dist. restrs. and SS energy: -221.400 (S_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: 418 Temperature: 1.000000 Total energy: -1397.694949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.694949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.494949 (E_RNA) where: Base-Base interactions energy: -818.939 where: short stacking energy: -361.584 Base-Backbone interact. energy: -3.475 local terms energy: -352.081763 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -106.962 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1334.994390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.394390 (E_RNA) where: Base-Base interactions energy: -769.743 where: short stacking energy: -325.407 Base-Backbone interact. energy: -4.186 local terms energy: -341.465938 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -94.712 Dist. restrs. and SS energy: -219.600 (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: 418 Temperature: 1.100000 Total energy: -1322.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.916507 (E_RNA) where: Base-Base interactions energy: -779.387 where: short stacking energy: -331.441 Base-Backbone interact. energy: -0.940 local terms energy: -324.588859 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: -217.800 (S_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: 418 Temperature: 1.150000 Total energy: -1281.769545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.769545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.169545 (E_RNA) where: Base-Base interactions energy: -726.191 where: short stacking energy: -307.279 Base-Backbone interact. energy: -0.823 local terms energy: -335.155602 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -88.728 Dist. restrs. and SS energy: -219.600 (S_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: 418 Temperature: 1.200000 Total energy: -1247.367352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.367352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.167352 (E_RNA) where: Base-Base interactions energy: -714.630 where: short stacking energy: -307.764 Base-Backbone interact. energy: -1.842 local terms energy: -307.695602 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1219.180501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.180501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.380501 (E_RNA) where: Base-Base interactions energy: -699.275 where: short stacking energy: -294.645 Base-Backbone interact. energy: -1.520 local terms energy: -300.585619 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: -217.800 (S_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: 418 Temperature: 1.300000 Total energy: -1188.509117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.509117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.909117 (E_RNA) where: Base-Base interactions energy: -680.537 where: short stacking energy: -289.469 Base-Backbone interact. energy: 2.995 local terms energy: -291.367551 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: -219.600 (S_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: 418 Temperature: 1.350000 Total energy: -1156.972622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.972622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.372622 (E_RNA) where: Base-Base interactions energy: -663.599 where: short stacking energy: -277.697 Base-Backbone interact. energy: -1.226 local terms energy: -272.547325 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -80.194 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1433.161084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.161084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.961084 (E_RNA) where: Base-Base interactions energy: -821.846 where: short stacking energy: -354.756 Base-Backbone interact. energy: -4.019 local terms energy: -384.095816 where: bonds (distance) C4'-P energy: -69.997 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -76.726 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -109.483 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1385.219788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.219788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.019788 (E_RNA) where: Base-Base interactions energy: -808.127 where: short stacking energy: -361.309 Base-Backbone interact. energy: -2.230 local terms energy: -351.662066 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -77.091 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: -223.200 (S_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: -1401.639605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.639605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.239605 (E_RNA) where: Base-Base interactions energy: -825.371 where: short stacking energy: -352.507 Base-Backbone interact. energy: -0.052 local terms energy: -354.817082 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -101.368 Dist. restrs. and SS energy: -221.400 (S_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: 419 Temperature: 1.050000 Total energy: -1345.597895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.597895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.197895 (E_RNA) where: Base-Base interactions energy: -777.915 where: short stacking energy: -326.387 Base-Backbone interact. energy: -0.786 local terms energy: -345.496741 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -97.230 Dist. restrs. and SS energy: -221.400 (S_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: 419 Temperature: 1.100000 Total energy: -1314.172225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.172225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.772225 (E_RNA) where: Base-Base interactions energy: -753.621 where: short stacking energy: -335.525 Base-Backbone interact. energy: 2.002 local terms energy: -341.153449 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -101.105 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1273.033138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.033138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.633138 (E_RNA) where: Base-Base interactions energy: -739.569 where: short stacking energy: -303.430 Base-Backbone interact. energy: -0.582 local terms energy: -311.482542 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -88.358 Dist. restrs. and SS energy: -221.400 (S_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: 419 Temperature: 1.200000 Total energy: -1233.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.498828 (E_RNA) where: Base-Base interactions energy: -716.832 where: short stacking energy: -297.266 Base-Backbone interact. energy: 1.685 local terms energy: -306.351977 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: -212.400 (S_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: 419 Temperature: 1.250000 Total energy: -1212.650566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.650566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.450566 (E_RNA) where: Base-Base interactions energy: -711.122 where: short stacking energy: -294.838 Base-Backbone interact. energy: -1.433 local terms energy: -276.895553 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -79.286 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1188.936384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.936384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.136384 (E_RNA) where: Base-Base interactions energy: -704.577 where: short stacking energy: -287.180 Base-Backbone interact. energy: -0.381 local terms energy: -266.178063 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: -217.800 (S_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: 419 Temperature: 1.350000 Total energy: -1154.084745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.084745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.684745 (E_RNA) where: Base-Base interactions energy: -660.661 where: short stacking energy: -262.725 Base-Backbone interact. energy: -0.382 local terms energy: -280.641877 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: -212.400 (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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1428.969484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.969484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.369484 (E_RNA) where: Base-Base interactions energy: -826.094 where: short stacking energy: -366.645 Base-Backbone interact. energy: -3.423 local terms energy: -379.852459 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -113.872 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1398.893103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.893103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.693103 (E_RNA) where: Base-Base interactions energy: -799.953 where: short stacking energy: -339.042 Base-Backbone interact. energy: -1.952 local terms energy: -373.788782 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -107.829 Dist. restrs. and SS energy: -223.200 (S_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: 420 Temperature: 1.000000 Total energy: -1389.150505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.150505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.750505 (E_RNA) where: Base-Base interactions energy: -818.229 where: short stacking energy: -346.071 Base-Backbone interact. energy: -0.879 local terms energy: -348.642559 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -102.439 Dist. restrs. and SS energy: -221.400 (S_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: -1362.414767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.414767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.814767 (E_RNA) where: Base-Base interactions energy: -805.355 where: short stacking energy: -332.260 Base-Backbone interact. energy: -3.144 local terms energy: -334.316183 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: -219.600 (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: 420 Temperature: 1.100000 Total energy: -1315.866519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.866519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.466519 (E_RNA) where: Base-Base interactions energy: -773.743 where: short stacking energy: -329.235 Base-Backbone interact. energy: 0.167 local terms energy: -320.890181 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1255.688799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.688799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.088799 (E_RNA) where: Base-Base interactions energy: -712.424 where: short stacking energy: -301.526 Base-Backbone interact. energy: -3.582 local terms energy: -329.082826 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -84.575 Dist. restrs. and SS energy: -210.600 (S_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: 420 Temperature: 1.200000 Total energy: -1285.093504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.093504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.693504 (E_RNA) where: Base-Base interactions energy: -747.450 where: short stacking energy: -316.312 Base-Backbone interact. energy: -0.264 local terms energy: -315.979655 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -91.424 Dist. restrs. and SS energy: -221.400 (S_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: 420 Temperature: 1.250000 Total energy: -1201.965304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.965304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.565304 (E_RNA) where: Base-Base interactions energy: -690.125 where: short stacking energy: -292.130 Base-Backbone interact. energy: -1.253 local terms energy: -298.187504 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: -212.400 (S_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: 420 Temperature: 1.300000 Total energy: -1190.299749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.299749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.899749 (E_RNA) where: Base-Base interactions energy: -668.492 where: short stacking energy: -281.837 Base-Backbone interact. energy: -0.798 local terms energy: -308.609251 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: -212.400 (S_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: 420 Temperature: 1.350000 Total energy: -1135.390537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.390537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.790537 (E_RNA) where: Base-Base interactions energy: -650.462 where: short stacking energy: -267.221 Base-Backbone interact. energy: -0.488 local terms energy: -273.840313 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1439.130146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.130146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.330146 (E_RNA) where: Base-Base interactions energy: -841.196 where: short stacking energy: -366.450 Base-Backbone interact. energy: -2.168 local terms energy: -377.965971 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -61.388 tors. eta vs tors. theta energy: -112.110 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1404.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.357006 (E_RNA) where: Base-Base interactions energy: -836.900 where: short stacking energy: -343.576 Base-Backbone interact. energy: -1.750 local terms energy: -342.707049 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -96.397 Dist. restrs. and SS energy: -223.200 (S_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: 421 Temperature: 1.000000 Total energy: -1402.311259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.311259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.911259 (E_RNA) where: Base-Base interactions energy: -810.551 where: short stacking energy: -345.810 Base-Backbone interact. energy: 0.903 local terms energy: -371.263433 where: bonds (distance) C4'-P energy: -71.217 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -103.837 Dist. restrs. and SS energy: -221.400 (S_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: 421 Temperature: 1.050000 Total energy: -1328.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.535647 (E_RNA) where: Base-Base interactions energy: -767.292 where: short stacking energy: -331.445 Base-Backbone interact. energy: -1.825 local terms energy: -336.418414 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -93.532 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1357.787445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.787445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.387445 (E_RNA) where: Base-Base interactions energy: -796.842 where: short stacking energy: -341.288 Base-Backbone interact. energy: -1.771 local terms energy: -337.774350 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -104.997 Dist. restrs. and SS energy: -221.400 (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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1287.438026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.438026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.838026 (E_RNA) where: Base-Base interactions energy: -735.707 where: short stacking energy: -307.098 Base-Backbone interact. energy: -1.516 local terms energy: -330.614806 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: -219.600 (S_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: 421 Temperature: 1.200000 Total energy: -1243.055677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.055677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.455677 (E_RNA) where: Base-Base interactions energy: -708.013 where: short stacking energy: -301.260 Base-Backbone interact. energy: -2.061 local terms energy: -313.381889 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1197.439468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.439468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.839468 (E_RNA) where: Base-Base interactions energy: -668.277 where: short stacking energy: -280.682 Base-Backbone interact. energy: -0.659 local terms energy: -308.903686 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -83.913 Dist. restrs. and SS energy: -219.600 (S_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: 421 Temperature: 1.300000 Total energy: -1166.107607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.107607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.507607 (E_RNA) where: Base-Base interactions energy: -668.010 where: short stacking energy: -275.248 Base-Backbone interact. energy: 0.985 local terms energy: -279.482316 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: -219.600 (S_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: 421 Temperature: 1.350000 Total energy: -1116.981566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.981566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.381566 (E_RNA) where: Base-Base interactions energy: -611.806 where: short stacking energy: -244.047 Base-Backbone interact. energy: -1.924 local terms energy: -283.652303 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1430.449797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.449797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.249797 (E_RNA) where: Base-Base interactions energy: -835.982 where: short stacking energy: -366.025 Base-Backbone interact. energy: -2.219 local terms energy: -369.048895 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -105.656 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1399.862020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.862020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.462020 (E_RNA) where: Base-Base interactions energy: -809.549 where: short stacking energy: -346.171 Base-Backbone interact. energy: -0.808 local terms energy: -368.105773 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: -221.400 (S_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: 422 Temperature: 1.000000 Total energy: -1379.638709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.638709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.838709 (E_RNA) where: Base-Base interactions energy: -803.918 where: short stacking energy: -351.701 Base-Backbone interact. energy: -2.161 local terms energy: -355.759674 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -52.132 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1349.759302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.759302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.559302 (E_RNA) where: Base-Base interactions energy: -795.787 where: short stacking energy: -331.386 Base-Backbone interact. energy: -2.021 local terms energy: -328.751496 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -97.350 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1334.609256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.609256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.409256 (E_RNA) where: Base-Base interactions energy: -775.627 where: short stacking energy: -338.944 Base-Backbone interact. energy: 0.929 local terms energy: -336.710867 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -100.374 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1282.139294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.139294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.739294 (E_RNA) where: Base-Base interactions energy: -737.811 where: short stacking energy: -302.034 Base-Backbone interact. energy: -0.675 local terms energy: -322.252839 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: -221.400 (S_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: 422 Temperature: 1.200000 Total energy: -1220.120807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.120807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.520807 (E_RNA) where: Base-Base interactions energy: -689.736 where: short stacking energy: -298.411 Base-Backbone interact. energy: -1.847 local terms energy: -308.937575 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -88.124 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1200.904267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.904267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.704267 (E_RNA) where: Base-Base interactions energy: -679.377 where: short stacking energy: -280.657 Base-Backbone interact. energy: 0.652 local terms energy: -307.978915 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -88.619 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1140.228321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.228321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.828321 (E_RNA) where: Base-Base interactions energy: -653.112 where: short stacking energy: -272.295 Base-Backbone interact. energy: 2.112 local terms energy: -267.828620 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: -221.400 (S_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: 422 Temperature: 1.350000 Total energy: -1172.576649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.576649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.776649 (E_RNA) where: Base-Base interactions energy: -672.413 where: short stacking energy: -281.615 Base-Backbone interact. energy: 1.283 local terms energy: -283.645789 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -79.857 Dist. restrs. and SS energy: -217.800 (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: 423 Temperature: 0.900000 Total energy: -1435.497194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.497194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.097194 (E_RNA) where: Base-Base interactions energy: -831.916 where: short stacking energy: -361.819 Base-Backbone interact. energy: 0.695 local terms energy: -382.875927 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -82.980 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -106.935 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1406.126134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.126134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.326134 (E_RNA) where: Base-Base interactions energy: -815.488 where: short stacking energy: -351.975 Base-Backbone interact. energy: -2.262 local terms energy: -370.575763 where: bonds (distance) C4'-P energy: -71.362 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -78.828 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: -217.800 (S_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: 423 Temperature: 1.000000 Total energy: -1388.942074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.942074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.742074 (E_RNA) where: Base-Base interactions energy: -799.823 where: short stacking energy: -352.725 Base-Backbone interact. energy: -1.101 local terms energy: -364.817869 where: bonds (distance) C4'-P energy: -67.621 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -103.299 Dist. restrs. and SS energy: -223.200 (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: 423 Temperature: 1.050000 Total energy: -1373.304323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.304323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.504323 (E_RNA) where: Base-Base interactions energy: -796.483 where: short stacking energy: -350.197 Base-Backbone interact. energy: -0.723 local terms energy: -358.298436 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -107.159 Dist. restrs. and SS energy: -217.800 (S_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: 423 Temperature: 1.100000 Total energy: -1316.780392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.780392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.180392 (E_RNA) where: Base-Base interactions energy: -768.434 where: short stacking energy: -322.194 Base-Backbone interact. energy: -2.828 local terms energy: -325.918167 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -65.624 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: -219.600 (S_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: 423 Temperature: 1.150000 Total energy: -1281.274922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.274922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.874922 (E_RNA) where: Base-Base interactions energy: -745.451 where: short stacking energy: -312.182 Base-Backbone interact. energy: -0.572 local terms energy: -313.851448 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -90.332 Dist. restrs. and SS energy: -221.400 (S_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: 423 Temperature: 1.200000 Total energy: -1223.623420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.623420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.423420 (E_RNA) where: Base-Base interactions energy: -686.670 where: short stacking energy: -287.936 Base-Backbone interact. energy: -0.531 local terms energy: -313.222366 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -87.580 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1192.406585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.406585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.206585 (E_RNA) where: Base-Base interactions energy: -687.206 where: short stacking energy: -296.419 Base-Backbone interact. energy: -1.389 local terms energy: -289.611616 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1188.124691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.124691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.924691 (E_RNA) where: Base-Base interactions energy: -687.958 where: short stacking energy: -289.846 Base-Backbone interact. energy: 0.050 local terms energy: -286.016715 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1125.156964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.156964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.956964 (E_RNA) where: Base-Base interactions energy: -628.822 where: short stacking energy: -249.796 Base-Backbone interact. energy: -0.685 local terms energy: -281.449775 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1421.523768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.523768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.923768 (E_RNA) where: Base-Base interactions energy: -839.833 where: short stacking energy: -360.253 Base-Backbone interact. energy: -0.708 local terms energy: -361.382346 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -76.106 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -102.018 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1423.197115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.197115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.997115 (E_RNA) where: Base-Base interactions energy: -821.553 where: short stacking energy: -367.461 Base-Backbone interact. energy: -1.593 local terms energy: -376.851130 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -109.294 Dist. restrs. and SS energy: -223.200 (S_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: 424 Temperature: 1.000000 Total energy: -1376.001283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.001283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.601283 (E_RNA) where: Base-Base interactions energy: -790.834 where: short stacking energy: -335.679 Base-Backbone interact. energy: -2.310 local terms energy: -361.456895 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -104.833 Dist. restrs. and SS energy: -221.400 (S_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: 424 Temperature: 1.050000 Total energy: -1389.354245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.354245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.154245 (E_RNA) where: Base-Base interactions energy: -808.554 where: short stacking energy: -346.913 Base-Backbone interact. energy: 0.338 local terms energy: -357.938433 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -107.522 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1325.935621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.735621 (E_RNA) where: Base-Base interactions energy: -759.802 where: short stacking energy: -324.661 Base-Backbone interact. energy: -1.598 local terms energy: -341.334837 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -101.347 Dist. restrs. and SS energy: -223.200 (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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1283.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.612102 (E_RNA) where: Base-Base interactions energy: -746.649 where: short stacking energy: -317.230 Base-Backbone interact. energy: -0.115 local terms energy: -313.848555 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -81.285 Dist. restrs. and SS energy: -223.200 (S_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: 424 Temperature: 1.200000 Total energy: -1224.693299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.693299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.093299 (E_RNA) where: Base-Base interactions energy: -709.825 where: short stacking energy: -297.088 Base-Backbone interact. energy: -0.013 local terms energy: -295.255434 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -85.578 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1211.611124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.611124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.411124 (E_RNA) where: Base-Base interactions energy: -700.364 where: short stacking energy: -296.965 Base-Backbone interact. energy: -1.448 local terms energy: -295.598630 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1164.779373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.779373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.179373 (E_RNA) where: Base-Base interactions energy: -660.297 where: short stacking energy: -260.286 Base-Backbone interact. energy: -1.899 local terms energy: -282.982850 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: -219.600 (S_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: -1116.510412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.510412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.110412 (E_RNA) where: Base-Base interactions energy: -636.949 where: short stacking energy: -263.729 Base-Backbone interact. energy: 2.503 local terms energy: -260.664900 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1423.741906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.741906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.541906 (E_RNA) where: Base-Base interactions energy: -826.625 where: short stacking energy: -346.446 Base-Backbone interact. energy: -0.985 local terms energy: -372.931840 where: bonds (distance) C4'-P energy: -72.276 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -100.944 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1414.617521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.617521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.017521 (E_RNA) where: Base-Base interactions energy: -838.285 where: short stacking energy: -361.568 Base-Backbone interact. energy: -1.486 local terms energy: -355.246076 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -79.805 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -107.700 Dist. restrs. and SS energy: -219.600 (S_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: 425 Temperature: 1.000000 Total energy: -1388.899808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.699808 (E_RNA) where: Base-Base interactions energy: -796.038 where: short stacking energy: -339.537 Base-Backbone interact. energy: -2.797 local terms energy: -366.864471 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -78.071 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -104.667 Dist. restrs. and SS energy: -223.200 (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: 425 Temperature: 1.050000 Total energy: -1379.157921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.157921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.157921 (E_RNA) where: Base-Base interactions energy: -802.148 where: short stacking energy: -348.797 Base-Backbone interact. energy: -2.065 local terms energy: -358.945663 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -76.602 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -107.332 Dist. restrs. and SS energy: -216.000 (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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1326.700636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.700636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.900636 (E_RNA) where: Base-Base interactions energy: -766.809 where: short stacking energy: -326.791 Base-Backbone interact. energy: 1.550 local terms energy: -343.641057 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -97.076 Dist. restrs. and SS energy: -217.800 (S_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: 425 Temperature: 1.150000 Total energy: -1249.000559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.000559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.000559 (E_RNA) where: Base-Base interactions energy: -731.201 where: short stacking energy: -314.319 Base-Backbone interact. energy: -0.276 local terms energy: -301.523621 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -90.794 Dist. restrs. and SS energy: -216.000 (S_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: 425 Temperature: 1.200000 Total energy: -1248.471525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.471525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.671525 (E_RNA) where: Base-Base interactions energy: -709.366 where: short stacking energy: -308.256 Base-Backbone interact. energy: -2.255 local terms energy: -319.050521 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: -217.800 (S_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: 425 Temperature: 1.250000 Total energy: -1188.601514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.601514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.801514 (E_RNA) where: Base-Base interactions energy: -671.053 where: short stacking energy: -281.471 Base-Backbone interact. energy: -1.272 local terms energy: -298.476645 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: -217.800 (S_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: 425 Temperature: 1.300000 Total energy: -1182.955605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.955605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.755605 (E_RNA) where: Base-Base interactions energy: -680.996 where: short stacking energy: -276.003 Base-Backbone interact. energy: -1.019 local terms energy: -286.739777 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -81.794 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1141.668968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.668968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.068968 (E_RNA) where: Base-Base interactions energy: -659.319 where: short stacking energy: -259.089 Base-Backbone interact. energy: 0.492 local terms energy: -263.242042 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1421.476214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.476214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.076214 (E_RNA) where: Base-Base interactions energy: -823.279 where: short stacking energy: -349.860 Base-Backbone interact. energy: -1.097 local terms energy: -375.700010 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -62.063 tors. eta vs tors. theta energy: -107.453 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1411.523866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.523866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.323866 (E_RNA) where: Base-Base interactions energy: -822.969 where: short stacking energy: -355.353 Base-Backbone interact. energy: -3.588 local terms energy: -361.767167 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -103.236 Dist. restrs. and SS energy: -223.200 (S_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: 426 Temperature: 1.000000 Total energy: -1399.368116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.368116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.168116 (E_RNA) where: Base-Base interactions energy: -821.123 where: short stacking energy: -358.752 Base-Backbone interact. energy: -0.881 local terms energy: -354.163807 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -111.433 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1346.917527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.917527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.717527 (E_RNA) where: Base-Base interactions energy: -782.651 where: short stacking energy: -338.982 Base-Backbone interact. energy: -1.418 local terms energy: -339.648742 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -108.298 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1326.788586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.788586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.988586 (E_RNA) where: Base-Base interactions energy: -768.204 where: short stacking energy: -331.656 Base-Backbone interact. energy: -2.144 local terms energy: -338.639886 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -69.894 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -102.337 Dist. restrs. and SS energy: -217.800 (S_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: 426 Temperature: 1.150000 Total energy: -1258.945157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.945157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.745157 (E_RNA) where: Base-Base interactions energy: -747.901 where: short stacking energy: -333.355 Base-Backbone interact. energy: 0.638 local terms energy: -306.482724 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: -205.200 (S_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: 426 Temperature: 1.200000 Total energy: -1223.687141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.687141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.887141 (E_RNA) where: Base-Base interactions energy: -699.409 where: short stacking energy: -290.689 Base-Backbone interact. energy: -0.991 local terms energy: -305.487170 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: -217.800 (S_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: 426 Temperature: 1.250000 Total energy: -1187.088634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.088634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.688634 (E_RNA) where: Base-Base interactions energy: -656.190 where: short stacking energy: -277.783 Base-Backbone interact. energy: -0.663 local terms energy: -308.835989 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: -221.400 (S_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: 426 Temperature: 1.300000 Total energy: -1147.007273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.607273 (E_RNA) where: Base-Base interactions energy: -645.188 where: short stacking energy: -266.576 Base-Backbone interact. energy: -0.918 local terms energy: -279.500799 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: -221.400 (S_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: 426 Temperature: 1.350000 Total energy: -1167.272860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.272860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.072860 (E_RNA) where: Base-Base interactions energy: -659.701 where: short stacking energy: -275.345 Base-Backbone interact. energy: -0.570 local terms energy: -292.801916 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: -214.200 (S_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: -1434.554118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.554118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.154118 (E_RNA) where: Base-Base interactions energy: -837.373 where: short stacking energy: -373.338 Base-Backbone interact. energy: -2.914 local terms energy: -372.866780 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -105.010 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1396.516093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.516093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.116093 (E_RNA) where: Base-Base interactions energy: -823.842 where: short stacking energy: -354.316 Base-Backbone interact. energy: -1.459 local terms energy: -349.815059 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -80.030 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -102.158 Dist. restrs. and SS energy: -221.400 (S_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: -1398.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.082682 (E_RNA) where: Base-Base interactions energy: -838.543 where: short stacking energy: -364.645 Base-Backbone interact. energy: -1.733 local terms energy: -336.806200 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -112.275 Dist. restrs. and SS energy: -221.400 (S_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: -1363.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.506944 (E_RNA) where: Base-Base interactions energy: -800.179 where: short stacking energy: -335.334 Base-Backbone interact. energy: 0.532 local terms energy: -342.859995 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -98.876 Dist. restrs. and SS energy: -221.400 (S_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: 427 Temperature: 1.100000 Total energy: -1334.302805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.302805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.902805 (E_RNA) where: Base-Base interactions energy: -779.756 where: short stacking energy: -350.339 Base-Backbone interact. energy: 3.694 local terms energy: -336.840761 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -102.753 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1256.985982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.985982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.385982 (E_RNA) where: Base-Base interactions energy: -728.557 where: short stacking energy: -315.325 Base-Backbone interact. energy: -0.741 local terms energy: -308.087760 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -90.982 Dist. restrs. and SS energy: -219.600 (S_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: 427 Temperature: 1.200000 Total energy: -1216.767654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.767654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.767654 (E_RNA) where: Base-Base interactions energy: -706.298 where: short stacking energy: -294.621 Base-Backbone interact. energy: 4.269 local terms energy: -298.738226 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -77.453 Dist. restrs. and SS energy: -216.000 (S_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: 427 Temperature: 1.250000 Total energy: -1230.898047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.898047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.698047 (E_RNA) where: Base-Base interactions energy: -703.151 where: short stacking energy: -294.105 Base-Backbone interact. energy: 1.578 local terms energy: -315.125032 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -94.445 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1145.482488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.482488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.482488 (E_RNA) where: Base-Base interactions energy: -655.578 where: short stacking energy: -258.151 Base-Backbone interact. energy: -0.819 local terms energy: -273.085195 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -216.000 (S_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: 427 Temperature: 1.350000 Total energy: -1121.519468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.519468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.519468 (E_RNA) where: Base-Base interactions energy: -645.178 where: short stacking energy: -268.006 Base-Backbone interact. energy: 1.111 local terms energy: -261.452940 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1426.710299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.710299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.310299 (E_RNA) where: Base-Base interactions energy: -833.495 where: short stacking energy: -366.094 Base-Backbone interact. energy: -2.342 local terms energy: -369.472593 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -106.287 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1420.453078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.453078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.253078 (E_RNA) where: Base-Base interactions energy: -829.820 where: short stacking energy: -350.892 Base-Backbone interact. energy: -1.229 local terms energy: -366.204509 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -78.810 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -102.240 Dist. restrs. and SS energy: -223.200 (S_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: -1381.851379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.851379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.451379 (E_RNA) where: Base-Base interactions energy: -829.453 where: short stacking energy: -351.694 Base-Backbone interact. energy: -0.076 local terms energy: -330.922555 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -102.413 Dist. restrs. and SS energy: -221.400 (S_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: 428 Temperature: 1.050000 Total energy: -1362.998895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.998895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.598895 (E_RNA) where: Base-Base interactions energy: -793.646 where: short stacking energy: -346.464 Base-Backbone interact. energy: -1.549 local terms energy: -346.403021 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -73.369 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -99.369 Dist. restrs. and SS energy: -221.400 (S_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: 428 Temperature: 1.100000 Total energy: -1342.495825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.495825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.095825 (E_RNA) where: Base-Base interactions energy: -776.286 where: short stacking energy: -330.939 Base-Backbone interact. energy: -2.679 local terms energy: -342.131002 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -97.396 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1260.360208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.360208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.160208 (E_RNA) where: Base-Base interactions energy: -718.667 where: short stacking energy: -311.081 Base-Backbone interact. energy: -0.146 local terms energy: -318.346400 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -91.585 Dist. restrs. and SS energy: -223.200 (S_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: 428 Temperature: 1.200000 Total energy: -1250.217114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.217114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.817114 (E_RNA) where: Base-Base interactions energy: -704.916 where: short stacking energy: -300.169 Base-Backbone interact. energy: -1.935 local terms energy: -321.966212 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -57.367 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: -221.400 (S_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: 428 Temperature: 1.250000 Total energy: -1204.417695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.417695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.017695 (E_RNA) where: Base-Base interactions energy: -694.257 where: short stacking energy: -285.460 Base-Backbone interact. energy: -1.844 local terms energy: -295.917183 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: -212.400 (S_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: 428 Temperature: 1.300000 Total energy: -1139.207090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.207090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.807090 (E_RNA) where: Base-Base interactions energy: -648.514 where: short stacking energy: -268.837 Base-Backbone interact. energy: -1.468 local terms energy: -276.824945 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -212.400 (S_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: 428 Temperature: 1.350000 Total energy: -1122.527150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.527150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.327150 (E_RNA) where: Base-Base interactions energy: -640.319 where: short stacking energy: -271.292 Base-Backbone interact. energy: -1.656 local terms energy: -257.351786 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: -223.200 (S_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: -1416.847866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.847866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.247866 (E_RNA) where: Base-Base interactions energy: -835.454 where: short stacking energy: -358.824 Base-Backbone interact. energy: 1.558 local terms energy: -363.351865 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -107.827 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1395.883065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.883065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.683065 (E_RNA) where: Base-Base interactions energy: -809.514 where: short stacking energy: -345.181 Base-Backbone interact. energy: -2.412 local terms energy: -360.757455 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -103.278 Dist. restrs. and SS energy: -223.200 (S_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: -1406.063665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.063665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.663665 (E_RNA) where: Base-Base interactions energy: -821.916 where: short stacking energy: -347.853 Base-Backbone interact. energy: -0.297 local terms energy: -362.449684 where: bonds (distance) C4'-P energy: -66.667 bonds (distance) P-C4' energy: -63.031 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -107.857 Dist. restrs. and SS energy: -221.400 (S_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: 429 Temperature: 1.050000 Total energy: -1354.726881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.726881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.326881 (E_RNA) where: Base-Base interactions energy: -810.379 where: short stacking energy: -359.208 Base-Backbone interact. energy: -2.235 local terms energy: -320.713291 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -100.153 Dist. restrs. and SS energy: -221.400 (S_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: -1319.065558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.065558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.665558 (E_RNA) where: Base-Base interactions energy: -768.409 where: short stacking energy: -321.269 Base-Backbone interact. energy: -0.212 local terms energy: -329.045025 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -101.596 Dist. restrs. and SS energy: -221.400 (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: 429 Temperature: 1.150000 Total energy: -1268.359618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.359618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.759618 (E_RNA) where: Base-Base interactions energy: -728.079 where: short stacking energy: -323.626 Base-Backbone interact. energy: -0.469 local terms energy: -320.210938 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -96.321 Dist. restrs. and SS energy: -219.600 (S_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: 429 Temperature: 1.200000 Total energy: -1204.948274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.948274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.348274 (E_RNA) where: Base-Base interactions energy: -704.943 where: short stacking energy: -293.776 Base-Backbone interact. energy: 0.622 local terms energy: -281.027490 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1173.991238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.991238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.391238 (E_RNA) where: Base-Base interactions energy: -648.611 where: short stacking energy: -267.874 Base-Backbone interact. energy: -1.240 local terms energy: -304.539864 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: -219.600 (S_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: 429 Temperature: 1.300000 Total energy: -1217.381517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.381517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.981517 (E_RNA) where: Base-Base interactions energy: -718.958 where: short stacking energy: -292.135 Base-Backbone interact. energy: -0.257 local terms energy: -276.766825 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -80.338 Dist. restrs. and SS energy: -221.400 (S_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: 429 Temperature: 1.350000 Total energy: -1121.018229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.018229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.018229 (E_RNA) where: Base-Base interactions energy: -633.470 where: short stacking energy: -256.849 Base-Backbone interact. energy: 3.761 local terms energy: -275.309979 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1436.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.617213 (E_RNA) where: Base-Base interactions energy: -841.803 where: short stacking energy: -369.817 Base-Backbone interact. energy: 0.368 local terms energy: -379.182273 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -56.921 tors. eta vs tors. theta energy: -109.296 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1388.711601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.711601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.311601 (E_RNA) where: Base-Base interactions energy: -811.979 where: short stacking energy: -342.620 Base-Backbone interact. energy: -2.182 local terms energy: -353.150422 where: bonds (distance) C4'-P energy: -71.956 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -91.283 Dist. restrs. and SS energy: -221.400 (S_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: 430 Temperature: 1.000000 Total energy: -1410.338053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.338053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.738053 (E_RNA) where: Base-Base interactions energy: -824.488 where: short stacking energy: -363.242 Base-Backbone interact. energy: -3.880 local terms energy: -362.370632 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -112.703 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1371.123288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.123288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.923288 (E_RNA) where: Base-Base interactions energy: -807.331 where: short stacking energy: -345.360 Base-Backbone interact. energy: -2.659 local terms energy: -346.933518 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -101.021 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1292.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.169370 (E_RNA) where: Base-Base interactions energy: -733.702 where: short stacking energy: -302.088 Base-Backbone interact. energy: -1.474 local terms energy: -335.992779 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1288.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.811098 (E_RNA) where: Base-Base interactions energy: -749.009 where: short stacking energy: -328.655 Base-Backbone interact. energy: 0.804 local terms energy: -320.606181 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -93.937 Dist. restrs. and SS energy: -219.600 (S_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: 430 Temperature: 1.200000 Total energy: -1200.534924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.534924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.934924 (E_RNA) where: Base-Base interactions energy: -677.665 where: short stacking energy: -294.380 Base-Backbone interact. energy: -2.466 local terms energy: -300.803931 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -84.447 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1183.184526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.184526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.784526 (E_RNA) where: Base-Base interactions energy: -661.943 where: short stacking energy: -276.178 Base-Backbone interact. energy: -3.230 local terms energy: -296.610953 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -66.531 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: -221.400 (S_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: 430 Temperature: 1.300000 Total energy: -1174.626784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.626784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.226784 (E_RNA) where: Base-Base interactions energy: -666.535 where: short stacking energy: -275.330 Base-Backbone interact. energy: -1.310 local terms energy: -294.381791 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: -212.400 (S_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: 430 Temperature: 1.350000 Total energy: -1125.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.246849 (E_RNA) where: Base-Base interactions energy: -619.405 where: short stacking energy: -249.087 Base-Backbone interact. energy: 0.248 local terms energy: -285.089417 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1438.251997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.251997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.451997 (E_RNA) where: Base-Base interactions energy: -850.836 where: short stacking energy: -371.185 Base-Backbone interact. energy: -2.470 local terms energy: -367.145826 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -111.355 Dist. restrs. and SS energy: -217.800 (S_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: 431 Temperature: 0.950000 Total energy: -1424.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.721274 (E_RNA) where: Base-Base interactions energy: -827.672 where: short stacking energy: -366.785 Base-Backbone interact. energy: -0.325 local terms energy: -376.723526 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -79.770 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -109.691 Dist. restrs. and SS energy: -219.600 (S_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: 431 Temperature: 1.000000 Total energy: -1394.613313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.613313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.213313 (E_RNA) where: Base-Base interactions energy: -810.857 where: short stacking energy: -345.619 Base-Backbone interact. energy: -4.304 local terms energy: -358.053019 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -74.851 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -98.354 Dist. restrs. and SS energy: -221.400 (S_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: 431 Temperature: 1.050000 Total energy: -1382.941048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.941048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.341048 (E_RNA) where: Base-Base interactions energy: -800.762 where: short stacking energy: -344.926 Base-Backbone interact. energy: 0.028 local terms energy: -362.607560 where: bonds (distance) C4'-P energy: -67.053 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1294.633544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.633544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.233544 (E_RNA) where: Base-Base interactions energy: -756.446 where: short stacking energy: -317.149 Base-Backbone interact. energy: -2.718 local terms energy: -314.069316 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -87.910 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1218.718273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.718273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.718273 (E_RNA) where: Base-Base interactions energy: -701.306 where: short stacking energy: -304.239 Base-Backbone interact. energy: -0.398 local terms energy: -301.014863 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -80.819 Dist. restrs. and SS energy: -216.000 (S_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: 431 Temperature: 1.200000 Total energy: -1260.335951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.335951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.735951 (E_RNA) where: Base-Base interactions energy: -728.953 where: short stacking energy: -324.508 Base-Backbone interact. energy: -1.593 local terms energy: -310.189620 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1201.274816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.274816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.874816 (E_RNA) where: Base-Base interactions energy: -678.316 where: short stacking energy: -286.771 Base-Backbone interact. energy: -1.795 local terms energy: -308.763938 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -73.726 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -83.282 Dist. restrs. and SS energy: -212.400 (S_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: 431 Temperature: 1.300000 Total energy: -1147.825472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.825472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.025472 (E_RNA) where: Base-Base interactions energy: -645.798 where: short stacking energy: -282.869 Base-Backbone interact. energy: 3.932 local terms energy: -288.159661 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -80.917 Dist. restrs. and SS energy: -217.800 (S_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: 431 Temperature: 1.350000 Total energy: -1164.938837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.938837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.938837 (E_RNA) where: Base-Base interactions energy: -651.620 where: short stacking energy: -266.177 Base-Backbone interact. energy: -0.947 local terms energy: -296.371259 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -82.810 Dist. restrs. and SS energy: -216.000 (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: 432 Temperature: 0.900000 Total energy: -1444.291487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.291487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.091487 (E_RNA) where: Base-Base interactions energy: -855.848 where: short stacking energy: -373.907 Base-Backbone interact. energy: -1.420 local terms energy: -363.822964 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -81.668 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -105.226 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1413.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.155364 (E_RNA) where: Base-Base interactions energy: -819.204 where: short stacking energy: -356.179 Base-Backbone interact. energy: -1.131 local terms energy: -369.819669 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -113.895 Dist. restrs. and SS energy: -223.200 (S_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: 432 Temperature: 1.000000 Total energy: -1377.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.008330 (E_RNA) where: Base-Base interactions energy: -802.312 where: short stacking energy: -338.418 Base-Backbone interact. energy: -1.141 local terms energy: -350.556142 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -100.781 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1374.088918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.088918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.488918 (E_RNA) where: Base-Base interactions energy: -806.533 where: short stacking energy: -334.286 Base-Backbone interact. energy: -0.268 local terms energy: -347.688065 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -86.369 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1297.887422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.887422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.087422 (E_RNA) where: Base-Base interactions energy: -751.406 where: short stacking energy: -317.760 Base-Backbone interact. energy: -1.977 local terms energy: -326.703720 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -88.737 Dist. restrs. and SS energy: -217.800 (S_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: 432 Temperature: 1.150000 Total energy: -1237.126320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.126320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.326320 (E_RNA) where: Base-Base interactions energy: -706.828 where: short stacking energy: -305.593 Base-Backbone interact. energy: -0.662 local terms energy: -311.835846 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: -217.800 (S_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: 432 Temperature: 1.200000 Total energy: -1261.767562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.767562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.367562 (E_RNA) where: Base-Base interactions energy: -730.784 where: short stacking energy: -307.842 Base-Backbone interact. energy: -1.663 local terms energy: -307.920863 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -85.581 Dist. restrs. and SS energy: -221.400 (S_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: 432 Temperature: 1.250000 Total energy: -1208.221558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.221558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.021558 (E_RNA) where: Base-Base interactions energy: -678.278 where: short stacking energy: -285.827 Base-Backbone interact. energy: -2.969 local terms energy: -312.774378 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -78.781 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1182.158978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.158978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.958978 (E_RNA) where: Base-Base interactions energy: -680.784 where: short stacking energy: -286.507 Base-Backbone interact. energy: -3.007 local terms energy: -284.167439 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1149.750598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.750598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.550598 (E_RNA) where: Base-Base interactions energy: -638.654 where: short stacking energy: -261.925 Base-Backbone interact. energy: -0.139 local terms energy: -287.756704 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: -223.200 (S_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: 433 Temperature: 0.900000 Total energy: -1442.159497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.159497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.959497 (E_RNA) where: Base-Base interactions energy: -836.132 where: short stacking energy: -368.011 Base-Backbone interact. energy: -1.816 local terms energy: -381.011534 where: bonds (distance) C4'-P energy: -65.248 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -110.322 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1406.414478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.414478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.014478 (E_RNA) where: Base-Base interactions energy: -823.742 where: short stacking energy: -349.965 Base-Backbone interact. energy: -2.919 local terms energy: -358.353688 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -71.098 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -101.462 Dist. restrs. and SS energy: -221.400 (S_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: -1368.680582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.680582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.880582 (E_RNA) where: Base-Base interactions energy: -804.257 where: short stacking energy: -345.321 Base-Backbone interact. energy: -1.317 local terms energy: -345.306534 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: -217.800 (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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1361.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.710894 (E_RNA) where: Base-Base interactions energy: -815.489 where: short stacking energy: -337.494 Base-Backbone interact. energy: -1.586 local terms energy: -324.635879 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -70.459 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -93.542 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1314.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.558122 (E_RNA) where: Base-Base interactions energy: -769.768 where: short stacking energy: -331.839 Base-Backbone interact. energy: -1.891 local terms energy: -322.899410 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -95.662 Dist. restrs. and SS energy: -219.600 (S_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: 433 Temperature: 1.150000 Total energy: -1281.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.652205 (E_RNA) where: Base-Base interactions energy: -762.690 where: short stacking energy: -320.638 Base-Backbone interact. energy: -0.897 local terms energy: -304.064895 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: -214.200 (S_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: 433 Temperature: 1.200000 Total energy: -1203.076256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.076256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.876256 (E_RNA) where: Base-Base interactions energy: -678.138 where: short stacking energy: -277.473 Base-Backbone interact. energy: 0.523 local terms energy: -311.261409 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1212.942589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.942589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.342589 (E_RNA) where: Base-Base interactions energy: -673.267 where: short stacking energy: -276.472 Base-Backbone interact. energy: -1.109 local terms energy: -318.966159 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -84.050 Dist. restrs. and SS energy: -219.600 (S_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: 433 Temperature: 1.300000 Total energy: -1144.312094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.312094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.712094 (E_RNA) where: Base-Base interactions energy: -652.218 where: short stacking energy: -262.440 Base-Backbone interact. energy: 1.341 local terms energy: -273.835654 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: -219.600 (S_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: 433 Temperature: 1.350000 Total energy: -1119.657286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.657286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.457286 (E_RNA) where: Base-Base interactions energy: -631.532 where: short stacking energy: -250.346 Base-Backbone interact. energy: -3.215 local terms energy: -270.710328 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: -214.200 (S_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: 434 Temperature: 0.900000 Total energy: -1436.714932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.714932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.114932 (E_RNA) where: Base-Base interactions energy: -848.744 where: short stacking energy: -365.989 Base-Backbone interact. energy: -0.291 local terms energy: -368.079710 where: bonds (distance) C4'-P energy: -63.662 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -112.809 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1384.688000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.688000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.288000 (E_RNA) where: Base-Base interactions energy: -802.594 where: short stacking energy: -343.510 Base-Backbone interact. energy: -1.207 local terms energy: -359.487283 where: bonds (distance) C4'-P energy: -66.321 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -100.221 Dist. restrs. and SS energy: -221.400 (S_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: 434 Temperature: 1.000000 Total energy: -1377.281632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.281632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.681632 (E_RNA) where: Base-Base interactions energy: -798.515 where: short stacking energy: -336.676 Base-Backbone interact. energy: 0.322 local terms energy: -359.488521 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -73.447 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -99.824 Dist. restrs. and SS energy: -219.600 (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: 434 Temperature: 1.050000 Total energy: -1362.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.095892 (E_RNA) where: Base-Base interactions energy: -788.633 where: short stacking energy: -346.151 Base-Backbone interact. energy: -1.847 local terms energy: -350.615378 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -105.637 Dist. restrs. and SS energy: -221.400 (S_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: 434 Temperature: 1.100000 Total energy: -1319.171579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.171579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.971579 (E_RNA) where: Base-Base interactions energy: -754.715 where: short stacking energy: -329.572 Base-Backbone interact. energy: -1.197 local terms energy: -349.060160 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -50.539 tors. eta vs tors. theta energy: -95.986 Dist. restrs. and SS energy: -214.200 (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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1296.082307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.082307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.282307 (E_RNA) where: Base-Base interactions energy: -741.804 where: short stacking energy: -318.570 Base-Backbone interact. energy: -2.469 local terms energy: -334.009277 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -54.245 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: -217.800 (S_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: 434 Temperature: 1.200000 Total energy: -1260.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.524702 (E_RNA) where: Base-Base interactions energy: -732.695 where: short stacking energy: -315.276 Base-Backbone interact. energy: -1.121 local terms energy: -310.708954 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -87.532 Dist. restrs. and SS energy: -216.000 (S_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: 434 Temperature: 1.250000 Total energy: -1223.614600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.614600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.214600 (E_RNA) where: Base-Base interactions energy: -711.387 where: short stacking energy: -285.121 Base-Backbone interact. energy: -2.010 local terms energy: -288.818062 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: -221.400 (S_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: 434 Temperature: 1.300000 Total energy: -1179.879725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.879725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.479725 (E_RNA) where: Base-Base interactions energy: -674.809 where: short stacking energy: -298.250 Base-Backbone interact. energy: -1.220 local terms energy: -291.451512 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: -212.400 (S_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: 434 Temperature: 1.350000 Total energy: -1132.876198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.876198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.876198 (E_RNA) where: Base-Base interactions energy: -651.147 where: short stacking energy: -263.053 Base-Backbone interact. energy: 0.725 local terms energy: -266.454660 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: -216.000 (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: 435 Temperature: 0.900000 Total energy: -1452.467911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.467911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.267911 (E_RNA) where: Base-Base interactions energy: -856.427 where: short stacking energy: -372.796 Base-Backbone interact. energy: -1.147 local terms energy: -371.694345 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -108.512 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1396.749337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.749337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.549337 (E_RNA) where: Base-Base interactions energy: -812.282 where: short stacking energy: -352.540 Base-Backbone interact. energy: -0.848 local terms energy: -360.419667 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -97.513 Dist. restrs. and SS energy: -223.200 (S_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: 435 Temperature: 1.000000 Total energy: -1380.948564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.948564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.748564 (E_RNA) where: Base-Base interactions energy: -810.811 where: short stacking energy: -338.759 Base-Backbone interact. energy: -2.088 local terms energy: -344.848691 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -79.124 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -103.014 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1338.392492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.392492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.192492 (E_RNA) where: Base-Base interactions energy: -770.269 where: short stacking energy: -330.547 Base-Backbone interact. energy: -2.930 local terms energy: -341.993834 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -96.710 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1297.236033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.236033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.836033 (E_RNA) where: Base-Base interactions energy: -746.021 where: short stacking energy: -310.474 Base-Backbone interact. energy: -0.435 local terms energy: -329.380151 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -95.093 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1274.089590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.089590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.489590 (E_RNA) where: Base-Base interactions energy: -737.961 where: short stacking energy: -327.601 Base-Backbone interact. energy: -2.575 local terms energy: -313.953222 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -97.319 Dist. restrs. and SS energy: -219.600 (S_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: 435 Temperature: 1.200000 Total energy: -1239.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.855873 (E_RNA) where: Base-Base interactions energy: -714.314 where: short stacking energy: -298.106 Base-Backbone interact. energy: -0.689 local terms energy: -300.852743 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -92.295 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1212.431507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.431507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.831507 (E_RNA) where: Base-Base interactions energy: -682.217 where: short stacking energy: -297.351 Base-Backbone interact. energy: 1.685 local terms energy: -312.299898 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: -219.600 (S_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: 435 Temperature: 1.300000 Total energy: -1173.280895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.280895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.880895 (E_RNA) where: Base-Base interactions energy: -651.944 where: short stacking energy: -281.844 Base-Backbone interact. energy: -1.440 local terms energy: -298.496255 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: -221.400 (S_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: 435 Temperature: 1.350000 Total energy: -1155.315770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.315770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.915770 (E_RNA) where: Base-Base interactions energy: -675.254 where: short stacking energy: -277.376 Base-Backbone interact. energy: -0.209 local terms energy: -267.451979 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -76.673 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1448.498338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.498338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.698338 (E_RNA) where: Base-Base interactions energy: -846.273 where: short stacking energy: -363.760 Base-Backbone interact. energy: -1.584 local terms energy: -382.841242 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: -217.800 (S_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: 436 Temperature: 0.950000 Total energy: -1406.379813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.379813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.979813 (E_RNA) where: Base-Base interactions energy: -813.191 where: short stacking energy: -339.632 Base-Backbone interact. energy: 0.028 local terms energy: -371.817313 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -57.529 tors. eta vs tors. theta energy: -106.995 Dist. restrs. and SS energy: -221.400 (S_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: -1368.031285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.031285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.431285 (E_RNA) where: Base-Base interactions energy: -796.204 where: short stacking energy: -357.375 Base-Backbone interact. energy: -0.740 local terms energy: -351.487966 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -107.421 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1329.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.982719 (E_RNA) where: Base-Base interactions energy: -775.741 where: short stacking energy: -304.793 Base-Backbone interact. energy: -0.055 local terms energy: -336.187176 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -87.784 Dist. restrs. and SS energy: -217.800 (S_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: 436 Temperature: 1.100000 Total energy: -1310.962593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.962593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.562593 (E_RNA) where: Base-Base interactions energy: -762.985 where: short stacking energy: -324.502 Base-Backbone interact. energy: -0.536 local terms energy: -326.041102 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -75.611 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: -221.400 (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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1256.031737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.031737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.831737 (E_RNA) where: Base-Base interactions energy: -724.608 where: short stacking energy: -296.954 Base-Backbone interact. energy: 1.193 local terms energy: -309.416403 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -53.522 tors. eta vs tors. theta energy: -93.284 Dist. restrs. and SS energy: -223.200 (S_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: 436 Temperature: 1.200000 Total energy: -1248.954758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.954758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.354758 (E_RNA) where: Base-Base interactions energy: -680.217 where: short stacking energy: -305.124 Base-Backbone interact. energy: -1.523 local terms energy: -347.615695 where: bonds (distance) C4'-P energy: -68.479 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -91.080 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1188.148765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.348765 (E_RNA) where: Base-Base interactions energy: -679.107 where: short stacking energy: -274.950 Base-Backbone interact. energy: -2.247 local terms energy: -288.995355 where: bonds (distance) C4'-P energy: -69.536 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: -217.800 (S_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: -1148.028499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.028499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.228499 (E_RNA) where: Base-Base interactions energy: -652.654 where: short stacking energy: -274.825 Base-Backbone interact. energy: -0.887 local terms energy: -276.686854 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: -217.800 (S_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: 436 Temperature: 1.350000 Total energy: -1147.716705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.716705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.516705 (E_RNA) where: Base-Base interactions energy: -650.461 where: short stacking energy: -279.573 Base-Backbone interact. energy: -1.428 local terms energy: -272.627826 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: -223.200 (S_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: 437 Temperature: 0.900000 Total energy: -1466.531011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.531011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.131011 (E_RNA) where: Base-Base interactions energy: -859.220 where: short stacking energy: -374.048 Base-Backbone interact. energy: -1.197 local terms energy: -384.713931 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -76.017 flat angles C4'-P-C4' energy: -79.598 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -110.564 Dist. restrs. and SS energy: -221.400 (S_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: 437 Temperature: 0.950000 Total energy: -1405.787293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.587293 (E_RNA) where: Base-Base interactions energy: -814.159 where: short stacking energy: -347.424 Base-Backbone interact. energy: -1.180 local terms energy: -367.247866 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -72.300 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -104.747 Dist. restrs. and SS energy: -223.200 (S_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: -1381.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.718948 (E_RNA) where: Base-Base interactions energy: -826.412 where: short stacking energy: -365.210 Base-Backbone interact. energy: 0.835 local terms energy: -333.141938 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -72.762 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -104.625 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1312.953631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.953631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.353631 (E_RNA) where: Base-Base interactions energy: -748.797 where: short stacking energy: -309.424 Base-Backbone interact. energy: -0.833 local terms energy: -343.723356 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1314.080829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.080829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.480829 (E_RNA) where: Base-Base interactions energy: -754.501 where: short stacking energy: -316.641 Base-Backbone interact. energy: -1.253 local terms energy: -338.726850 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -83.138 Dist. restrs. and SS energy: -219.600 (S_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: 437 Temperature: 1.150000 Total energy: -1278.797220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.797220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.997220 (E_RNA) where: Base-Base interactions energy: -740.322 where: short stacking energy: -307.618 Base-Backbone interact. energy: -1.458 local terms energy: -319.216463 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -67.759 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -86.358 Dist. restrs. and SS energy: -217.800 (S_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: 437 Temperature: 1.200000 Total energy: -1223.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.109009 (E_RNA) where: Base-Base interactions energy: -694.328 where: short stacking energy: -305.749 Base-Backbone interact. energy: -1.133 local terms energy: -315.647430 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: -212.400 (S_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: 437 Temperature: 1.250000 Total energy: -1202.473672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.473672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.873672 (E_RNA) where: Base-Base interactions energy: -687.975 where: short stacking energy: -270.326 Base-Backbone interact. energy: -0.642 local terms energy: -294.256873 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -219.600 (S_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: 437 Temperature: 1.300000 Total energy: -1148.486442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.486442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.086442 (E_RNA) where: Base-Base interactions energy: -648.834 where: short stacking energy: -273.241 Base-Backbone interact. energy: -0.274 local terms energy: -286.978355 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: -212.400 (S_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: 437 Temperature: 1.350000 Total energy: -1122.745493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.745493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.545493 (E_RNA) where: Base-Base interactions energy: -619.880 where: short stacking energy: -261.988 Base-Backbone interact. energy: 4.640 local terms energy: -293.305627 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: -214.200 (S_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: 438 Temperature: 0.900000 Total energy: -1414.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.358136 (E_RNA) where: Base-Base interactions energy: -826.076 where: short stacking energy: -343.992 Base-Backbone interact. energy: -2.323 local terms energy: -366.959798 where: bonds (distance) C4'-P energy: -71.286 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -79.008 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -101.532 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1414.363280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.363280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.763280 (E_RNA) where: Base-Base interactions energy: -824.005 where: short stacking energy: -359.861 Base-Backbone interact. energy: -2.090 local terms energy: -368.668814 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -77.339 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -110.954 Dist. restrs. and SS energy: -219.600 (S_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: -1396.811489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.811489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.211489 (E_RNA) where: Base-Base interactions energy: -821.281 where: short stacking energy: -359.480 Base-Backbone interact. energy: -1.279 local terms energy: -354.651988 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -73.854 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -105.266 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1325.748771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.548771 (E_RNA) where: Base-Base interactions energy: -766.488 where: short stacking energy: -331.580 Base-Backbone interact. energy: -0.627 local terms energy: -335.433955 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -95.513 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1323.644012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.644012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.844012 (E_RNA) where: Base-Base interactions energy: -787.890 where: short stacking energy: -324.464 Base-Backbone interact. energy: -1.215 local terms energy: -316.739224 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: -217.800 (S_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: 438 Temperature: 1.150000 Total energy: -1287.123596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.123596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.323596 (E_RNA) where: Base-Base interactions energy: -766.278 where: short stacking energy: -318.530 Base-Backbone interact. energy: 1.525 local terms energy: -304.571293 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -90.718 Dist. restrs. and SS energy: -217.800 (S_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: 438 Temperature: 1.200000 Total energy: -1193.877438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.677438 (E_RNA) where: Base-Base interactions energy: -687.466 where: short stacking energy: -289.038 Base-Backbone interact. energy: -2.271 local terms energy: -289.941000 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -80.208 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1194.983066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.983066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.783066 (E_RNA) where: Base-Base interactions energy: -684.400 where: short stacking energy: -282.532 Base-Backbone interact. energy: -0.713 local terms energy: -295.670588 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -66.839 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1153.518625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.518625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.518625 (E_RNA) where: Base-Base interactions energy: -654.654 where: short stacking energy: -269.447 Base-Backbone interact. energy: -1.365 local terms energy: -281.499298 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: -216.000 (S_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: 438 Temperature: 1.350000 Total energy: -1116.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.646172 (E_RNA) where: Base-Base interactions energy: -626.423 where: short stacking energy: -249.946 Base-Backbone interact. energy: -1.973 local terms energy: -275.250496 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: -212.400 (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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1426.282863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.282863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.882863 (E_RNA) where: Base-Base interactions energy: -831.298 where: short stacking energy: -353.055 Base-Backbone interact. energy: -2.121 local terms energy: -371.463920 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -103.380 Dist. restrs. and SS energy: -221.400 (S_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: 439 Temperature: 0.950000 Total energy: -1423.964060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.964060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.364060 (E_RNA) where: Base-Base interactions energy: -833.248 where: short stacking energy: -372.002 Base-Backbone interact. energy: -1.437 local terms energy: -369.679215 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -103.886 Dist. restrs. and SS energy: -219.600 (S_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: 439 Temperature: 1.000000 Total energy: -1389.143686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.143686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.743686 (E_RNA) where: Base-Base interactions energy: -792.377 where: short stacking energy: -358.998 Base-Backbone interact. energy: 2.559 local terms energy: -377.925625 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -112.304 Dist. restrs. and SS energy: -221.400 (S_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: 439 Temperature: 1.050000 Total energy: -1344.102727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.902727 (E_RNA) where: Base-Base interactions energy: -784.894 where: short stacking energy: -324.398 Base-Backbone interact. energy: 2.438 local terms energy: -338.445884 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -96.258 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1287.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.015714 (E_RNA) where: Base-Base interactions energy: -746.352 where: short stacking energy: -311.379 Base-Backbone interact. energy: 0.042 local terms energy: -324.705796 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -54.370 tors. eta vs tors. theta energy: -86.968 Dist. restrs. and SS energy: -216.000 (S_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: 439 Temperature: 1.150000 Total energy: -1221.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.245241 (E_RNA) where: Base-Base interactions energy: -689.645 where: short stacking energy: -275.103 Base-Backbone interact. energy: -1.466 local terms energy: -309.134420 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: -221.400 (S_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: 439 Temperature: 1.200000 Total energy: -1243.452746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.452746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.852746 (E_RNA) where: Base-Base interactions energy: -735.207 where: short stacking energy: -312.278 Base-Backbone interact. energy: 1.335 local terms energy: -289.981050 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -79.316 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1172.874330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.874330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.874330 (E_RNA) where: Base-Base interactions energy: -669.250 where: short stacking energy: -285.439 Base-Backbone interact. energy: 0.924 local terms energy: -288.548475 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1162.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.585480 (E_RNA) where: Base-Base interactions energy: -653.413 where: short stacking energy: -278.747 Base-Backbone interact. energy: -0.972 local terms energy: -288.199928 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: -219.600 (S_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: 439 Temperature: 1.350000 Total energy: -1063.390281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.390281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.190281 (E_RNA) where: Base-Base interactions energy: -588.101 where: short stacking energy: -235.502 Base-Backbone interact. energy: -0.862 local terms energy: -269.227393 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: -205.200 (S_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: 440 Temperature: 0.900000 Total energy: -1429.179216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.179216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.779216 (E_RNA) where: Base-Base interactions energy: -838.431 where: short stacking energy: -347.369 Base-Backbone interact. energy: -1.389 local terms energy: -367.959335 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -71.471 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -99.133 Dist. restrs. and SS energy: -221.400 (S_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: 440 Temperature: 0.950000 Total energy: -1400.486269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.486269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.086269 (E_RNA) where: Base-Base interactions energy: -804.752 where: short stacking energy: -341.480 Base-Backbone interact. energy: -1.910 local terms energy: -372.424303 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -103.159 Dist. restrs. and SS energy: -221.400 (S_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: 440 Temperature: 1.000000 Total energy: -1379.124005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.124005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.724005 (E_RNA) where: Base-Base interactions energy: -804.170 where: short stacking energy: -334.349 Base-Backbone interact. energy: -1.786 local terms energy: -351.768200 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -95.512 Dist. restrs. and SS energy: -221.400 (S_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: 440 Temperature: 1.050000 Total energy: -1362.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.206172 (E_RNA) where: Base-Base interactions energy: -786.906 where: short stacking energy: -334.007 Base-Backbone interact. energy: -0.930 local terms energy: -353.369945 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -101.093 Dist. restrs. and SS energy: -221.400 (S_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: 440 Temperature: 1.100000 Total energy: -1275.419470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.419470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.019470 (E_RNA) where: Base-Base interactions energy: -718.220 where: short stacking energy: -313.610 Base-Backbone interact. energy: -0.515 local terms energy: -335.284451 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -77.434 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: -221.400 (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: 440 Temperature: 1.150000 Total energy: -1265.933911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.933911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.533911 (E_RNA) where: Base-Base interactions energy: -719.762 where: short stacking energy: -304.648 Base-Backbone interact. energy: -2.219 local terms energy: -322.552559 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -87.148 Dist. restrs. and SS energy: -221.400 (S_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: 440 Temperature: 1.200000 Total energy: -1222.259438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.259438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.659438 (E_RNA) where: Base-Base interactions energy: -699.044 where: short stacking energy: -291.860 Base-Backbone interact. energy: -1.710 local terms energy: -301.904594 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -69.619 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1180.922829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.922829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.722829 (E_RNA) where: Base-Base interactions energy: -682.562 where: short stacking energy: -282.038 Base-Backbone interact. energy: -1.617 local terms energy: -273.543087 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -72.834 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1172.868257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.868257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.068257 (E_RNA) where: Base-Base interactions energy: -645.922 where: short stacking energy: -276.544 Base-Backbone interact. energy: -1.401 local terms energy: -307.745564 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: -217.800 (S_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: 440 Temperature: 1.350000 Total energy: -1100.795116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.795116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.195116 (E_RNA) where: Base-Base interactions energy: -618.266 where: short stacking energy: -246.491 Base-Backbone interact. energy: -0.561 local terms energy: -271.368695 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1434.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.457716 (E_RNA) where: Base-Base interactions energy: -826.337 where: short stacking energy: -358.231 Base-Backbone interact. energy: -2.423 local terms energy: -387.698187 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -69.955 flat angles C4'-P-C4' energy: -83.521 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -107.258 Dist. restrs. and SS energy: -217.800 (S_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: 441 Temperature: 0.950000 Total energy: -1393.707826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.707826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.907826 (E_RNA) where: Base-Base interactions energy: -821.343 where: short stacking energy: -330.386 Base-Backbone interact. energy: -2.308 local terms energy: -352.256685 where: bonds (distance) C4'-P energy: -74.675 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -70.376 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: -217.800 (S_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: 441 Temperature: 1.000000 Total energy: -1390.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.222620 (E_RNA) where: Base-Base interactions energy: -811.156 where: short stacking energy: -340.520 Base-Backbone interact. energy: -2.478 local terms energy: -355.588452 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: -221.400 (S_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: -1382.274845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.274845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.074845 (E_RNA) where: Base-Base interactions energy: -801.358 where: short stacking energy: -345.200 Base-Backbone interact. energy: 0.087 local terms energy: -357.803462 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -106.979 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1294.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.916413 (E_RNA) where: Base-Base interactions energy: -738.796 where: short stacking energy: -321.953 Base-Backbone interact. energy: -0.262 local terms energy: -331.857809 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -95.045 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1300.072731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.072731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.872731 (E_RNA) where: Base-Base interactions energy: -749.556 where: short stacking energy: -311.633 Base-Backbone interact. energy: -1.174 local terms energy: -326.142887 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -92.996 Dist. restrs. and SS energy: -223.200 (S_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: 441 Temperature: 1.200000 Total energy: -1226.129791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.129791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.329791 (E_RNA) where: Base-Base interactions energy: -710.172 where: short stacking energy: -301.426 Base-Backbone interact. energy: -1.160 local terms energy: -296.997164 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -217.800 (S_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: 441 Temperature: 1.250000 Total energy: -1187.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.461242 (E_RNA) where: Base-Base interactions energy: -672.653 where: short stacking energy: -287.007 Base-Backbone interact. energy: 0.498 local terms energy: -297.306236 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: -217.800 (S_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: 441 Temperature: 1.300000 Total energy: -1158.968962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.968962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.368962 (E_RNA) where: Base-Base interactions energy: -680.271 where: short stacking energy: -280.857 Base-Backbone interact. energy: -1.558 local terms energy: -266.539720 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: -210.600 (S_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: 441 Temperature: 1.350000 Total energy: -1099.826388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.826388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.226388 (E_RNA) where: Base-Base interactions energy: -635.050 where: short stacking energy: -265.248 Base-Backbone interact. energy: 1.629 local terms energy: -264.805871 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: -201.600 (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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1435.464592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.464592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.064592 (E_RNA) where: Base-Base interactions energy: -831.115 where: short stacking energy: -363.550 Base-Backbone interact. energy: -0.658 local terms energy: -382.291042 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -102.805 Dist. restrs. and SS energy: -221.400 (S_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: 442 Temperature: 0.950000 Total energy: -1401.209830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.209830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.809830 (E_RNA) where: Base-Base interactions energy: -813.727 where: short stacking energy: -339.182 Base-Backbone interact. energy: -2.924 local terms energy: -363.158066 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -103.497 Dist. restrs. and SS energy: -221.400 (S_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: 442 Temperature: 1.000000 Total energy: -1414.010663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.010663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.810663 (E_RNA) where: Base-Base interactions energy: -824.824 where: short stacking energy: -345.918 Base-Backbone interact. energy: -1.539 local terms energy: -364.447605 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -80.026 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -101.680 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1366.931503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.931503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.131503 (E_RNA) where: Base-Base interactions energy: -815.780 where: short stacking energy: -331.982 Base-Backbone interact. energy: -1.276 local terms energy: -332.074824 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -97.017 Dist. restrs. and SS energy: -217.800 (S_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: 442 Temperature: 1.100000 Total energy: -1313.862026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.862026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.662026 (E_RNA) where: Base-Base interactions energy: -765.049 where: short stacking energy: -322.056 Base-Backbone interact. energy: -2.413 local terms energy: -323.200090 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -92.379 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1271.933073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.933073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.333073 (E_RNA) where: Base-Base interactions energy: -720.429 where: short stacking energy: -309.089 Base-Backbone interact. energy: -0.658 local terms energy: -331.245837 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -91.097 Dist. restrs. and SS energy: -219.600 (S_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: 442 Temperature: 1.200000 Total energy: -1252.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.759423 (E_RNA) where: Base-Base interactions energy: -704.399 where: short stacking energy: -302.394 Base-Backbone interact. energy: -0.588 local terms energy: -327.772683 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -91.017 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1181.386087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.386087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.786087 (E_RNA) where: Base-Base interactions energy: -667.655 where: short stacking energy: -285.709 Base-Backbone interact. energy: -0.403 local terms energy: -293.728454 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: -219.600 (S_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: 442 Temperature: 1.300000 Total energy: -1175.240581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.240581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.640581 (E_RNA) where: Base-Base interactions energy: -664.174 where: short stacking energy: -268.374 Base-Backbone interact. energy: -1.656 local terms energy: -289.810955 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: -219.600 (S_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: 442 Temperature: 1.350000 Total energy: -1106.822291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.822291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.222291 (E_RNA) where: Base-Base interactions energy: -608.743 where: short stacking energy: -271.718 Base-Backbone interact. energy: -0.266 local terms energy: -287.213272 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -74.467 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1419.185896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.185896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.385896 (E_RNA) where: Base-Base interactions energy: -841.619 where: short stacking energy: -366.652 Base-Backbone interact. energy: 0.334 local terms energy: -360.100482 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -55.391 tors. eta vs tors. theta energy: -103.177 Dist. restrs. and SS energy: -217.800 (S_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: 443 Temperature: 0.950000 Total energy: -1423.430256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.430256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.030256 (E_RNA) where: Base-Base interactions energy: -831.977 where: short stacking energy: -362.035 Base-Backbone interact. energy: -0.562 local terms energy: -369.492062 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -116.323 Dist. restrs. and SS energy: -221.400 (S_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: 443 Temperature: 1.000000 Total energy: -1394.321772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.321772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.921772 (E_RNA) where: Base-Base interactions energy: -809.629 where: short stacking energy: -351.610 Base-Backbone interact. energy: -2.175 local terms energy: -361.117782 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -106.057 Dist. restrs. and SS energy: -221.400 (S_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: 443 Temperature: 1.050000 Total energy: -1366.809299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.809299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.209299 (E_RNA) where: Base-Base interactions energy: -799.674 where: short stacking energy: -334.826 Base-Backbone interact. energy: -1.172 local terms energy: -346.363276 where: bonds (distance) C4'-P energy: -70.103 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -77.499 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -98.556 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1304.851883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.851883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.251883 (E_RNA) where: Base-Base interactions energy: -748.696 where: short stacking energy: -324.404 Base-Backbone interact. energy: -1.669 local terms energy: -334.885998 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -93.782 Dist. restrs. and SS energy: -219.600 (S_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: 443 Temperature: 1.150000 Total energy: -1229.048538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.048538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.048538 (E_RNA) where: Base-Base interactions energy: -689.906 where: short stacking energy: -301.455 Base-Backbone interact. energy: -1.086 local terms energy: -322.056632 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: -216.000 (S_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: 443 Temperature: 1.200000 Total energy: -1228.572159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.572159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.972159 (E_RNA) where: Base-Base interactions energy: -698.272 where: short stacking energy: -299.055 Base-Backbone interact. energy: -0.908 local terms energy: -309.791305 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -83.658 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1224.730360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.730360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.930360 (E_RNA) where: Base-Base interactions energy: -714.043 where: short stacking energy: -297.284 Base-Backbone interact. energy: -2.116 local terms energy: -290.771026 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -85.930 Dist. restrs. and SS energy: -217.800 (S_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: 443 Temperature: 1.300000 Total energy: -1147.828518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.828518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.028518 (E_RNA) where: Base-Base interactions energy: -659.066 where: short stacking energy: -262.688 Base-Backbone interact. energy: -0.782 local terms energy: -270.180804 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: -217.800 (S_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: 443 Temperature: 1.350000 Total energy: -1076.167684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.167684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.767684 (E_RNA) where: Base-Base interactions energy: -597.249 where: short stacking energy: -244.553 Base-Backbone interact. energy: -1.864 local terms energy: -264.654793 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1451.383756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.383756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.983756 (E_RNA) where: Base-Base interactions energy: -857.343 where: short stacking energy: -370.718 Base-Backbone interact. energy: -2.692 local terms energy: -369.948464 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -117.942 Dist. restrs. and SS energy: -221.400 (S_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: 444 Temperature: 0.950000 Total energy: -1425.552228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.552228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.952228 (E_RNA) where: Base-Base interactions energy: -837.344 where: short stacking energy: -361.192 Base-Backbone interact. energy: -0.285 local terms energy: -368.324096 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -114.406 Dist. restrs. and SS energy: -219.600 (S_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: 444 Temperature: 1.000000 Total energy: -1398.469060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.469060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.069060 (E_RNA) where: Base-Base interactions energy: -815.498 where: short stacking energy: -346.122 Base-Backbone interact. energy: -3.305 local terms energy: -358.265716 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -53.062 tors. eta vs tors. theta energy: -100.478 Dist. restrs. and SS energy: -221.400 (S_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: 444 Temperature: 1.050000 Total energy: -1344.721591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.721591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.121591 (E_RNA) where: Base-Base interactions energy: -795.104 where: short stacking energy: -319.318 Base-Backbone interact. energy: -0.360 local terms energy: -329.657107 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -95.535 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1284.514609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.514609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.914609 (E_RNA) where: Base-Base interactions energy: -738.274 where: short stacking energy: -314.438 Base-Backbone interact. energy: 0.318 local terms energy: -326.959248 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -84.821 Dist. restrs. and SS energy: -219.600 (S_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: 444 Temperature: 1.150000 Total energy: -1248.960851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.960851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.960851 (E_RNA) where: Base-Base interactions energy: -712.574 where: short stacking energy: -304.117 Base-Backbone interact. energy: -1.583 local terms energy: -318.803724 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -49.445 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: -216.000 (S_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: 444 Temperature: 1.200000 Total energy: -1208.146918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.146918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.146918 (E_RNA) where: Base-Base interactions energy: -675.920 where: short stacking energy: -286.581 Base-Backbone interact. energy: -0.878 local terms energy: -315.349364 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -86.298 Dist. restrs. and SS energy: -216.000 (S_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: 444 Temperature: 1.250000 Total energy: -1228.185790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.185790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.985790 (E_RNA) where: Base-Base interactions energy: -698.584 where: short stacking energy: -307.486 Base-Backbone interact. energy: -1.466 local terms energy: -313.936248 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -92.839 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1154.882331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.882331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.282331 (E_RNA) where: Base-Base interactions energy: -644.448 where: short stacking energy: -267.650 Base-Backbone interact. energy: -0.680 local terms energy: -290.154901 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: -219.600 (S_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: 444 Temperature: 1.350000 Total energy: -1113.126227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.326227 (E_RNA) where: Base-Base interactions energy: -631.500 where: short stacking energy: -256.139 Base-Backbone interact. energy: -0.927 local terms energy: -271.898716 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -75.979 Dist. restrs. and SS energy: -208.800 (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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1448.676087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.676087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.476087 (E_RNA) where: Base-Base interactions energy: -855.461 where: short stacking energy: -372.274 Base-Backbone interact. energy: -0.137 local terms energy: -369.878343 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -70.102 flat angles C4'-P-C4' energy: -78.083 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -107.211 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1407.329666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.329666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.929666 (E_RNA) where: Base-Base interactions energy: -820.595 where: short stacking energy: -352.260 Base-Backbone interact. energy: -0.488 local terms energy: -364.846344 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -97.984 Dist. restrs. and SS energy: -221.400 (S_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: 445 Temperature: 1.000000 Total energy: -1393.204521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.204521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.004521 (E_RNA) where: Base-Base interactions energy: -802.383 where: short stacking energy: -345.035 Base-Backbone interact. energy: 0.691 local terms energy: -368.311632 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -107.408 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1377.335874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.335874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.935874 (E_RNA) where: Base-Base interactions energy: -819.002 where: short stacking energy: -345.789 Base-Backbone interact. energy: -2.309 local terms energy: -334.624544 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -102.083 Dist. restrs. and SS energy: -221.400 (S_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: 445 Temperature: 1.100000 Total energy: -1295.354530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.354530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.354530 (E_RNA) where: Base-Base interactions energy: -740.810 where: short stacking energy: -309.902 Base-Backbone interact. energy: -2.315 local terms energy: -336.229261 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -68.177 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -92.142 Dist. restrs. and SS energy: -216.000 (S_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: 445 Temperature: 1.150000 Total energy: -1254.276891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.276891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.876891 (E_RNA) where: Base-Base interactions energy: -716.038 where: short stacking energy: -301.864 Base-Backbone interact. energy: -2.354 local terms energy: -314.484437 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -67.678 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: -221.400 (S_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: 445 Temperature: 1.200000 Total energy: -1192.618781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.618781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.018781 (E_RNA) where: Base-Base interactions energy: -676.967 where: short stacking energy: -283.700 Base-Backbone interact. energy: -1.010 local terms energy: -295.041953 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -79.773 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1167.554691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.554691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.354691 (E_RNA) where: Base-Base interactions energy: -661.019 where: short stacking energy: -261.220 Base-Backbone interact. energy: 0.856 local terms energy: -293.191726 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -80.524 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1161.657384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.657384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.257384 (E_RNA) where: Base-Base interactions energy: -635.071 where: short stacking energy: -263.982 Base-Backbone interact. energy: -0.705 local terms energy: -304.481855 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: -221.400 (S_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: 445 Temperature: 1.350000 Total energy: -1096.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.310704 (E_RNA) where: Base-Base interactions energy: -609.333 where: short stacking energy: -248.769 Base-Backbone interact. energy: 1.751 local terms energy: -276.727903 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1441.008659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.008659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.808659 (E_RNA) where: Base-Base interactions energy: -848.326 where: short stacking energy: -368.357 Base-Backbone interact. energy: -1.990 local terms energy: -367.493116 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -113.026 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1423.630740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.230740 (E_RNA) where: Base-Base interactions energy: -847.760 where: short stacking energy: -345.780 Base-Backbone interact. energy: -2.561 local terms energy: -351.909957 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -62.284 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -97.738 Dist. restrs. and SS energy: -221.400 (S_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: 446 Temperature: 1.000000 Total energy: -1397.577122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.577122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.177122 (E_RNA) where: Base-Base interactions energy: -808.067 where: short stacking energy: -354.357 Base-Backbone interact. energy: -2.072 local terms energy: -366.038055 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -68.745 flat angles C4'-P-C4' energy: -75.764 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -104.118 Dist. restrs. and SS energy: -221.400 (S_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: 446 Temperature: 1.050000 Total energy: -1370.853225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.853225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.253225 (E_RNA) where: Base-Base interactions energy: -797.612 where: short stacking energy: -342.532 Base-Backbone interact. energy: -2.683 local terms energy: -350.958535 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -101.695 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1289.374609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.374609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.974609 (E_RNA) where: Base-Base interactions energy: -742.467 where: short stacking energy: -326.232 Base-Backbone interact. energy: -0.243 local terms energy: -325.265054 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1291.167256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.167256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.767256 (E_RNA) where: Base-Base interactions energy: -738.030 where: short stacking energy: -332.172 Base-Backbone interact. energy: -1.368 local terms energy: -330.369887 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -99.782 Dist. restrs. and SS energy: -221.400 (S_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: 446 Temperature: 1.200000 Total energy: -1205.995441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.995441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.195441 (E_RNA) where: Base-Base interactions energy: -684.138 where: short stacking energy: -283.413 Base-Backbone interact. energy: -0.111 local terms energy: -312.946181 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -60.810 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: -208.800 (S_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: 446 Temperature: 1.250000 Total energy: -1233.607405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.607405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.407405 (E_RNA) where: Base-Base interactions energy: -715.682 where: short stacking energy: -299.201 Base-Backbone interact. energy: 0.193 local terms energy: -303.918479 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -92.814 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1182.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.504979 (E_RNA) where: Base-Base interactions energy: -673.354 where: short stacking energy: -287.540 Base-Backbone interact. energy: 0.695 local terms energy: -291.846381 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: -217.800 (S_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: 446 Temperature: 1.350000 Total energy: -1089.599777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.999777 (E_RNA) where: Base-Base interactions energy: -596.724 where: short stacking energy: -252.757 Base-Backbone interact. energy: -2.376 local terms energy: -279.900112 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: -210.600 (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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1450.401099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.401099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.001099 (E_RNA) where: Base-Base interactions energy: -861.936 where: short stacking energy: -372.445 Base-Backbone interact. energy: -2.773 local terms energy: -364.292456 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -79.428 flat angles P-C4'-P energy: -53.698 tors. eta vs tors. theta energy: -107.467 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1418.240873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.240873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.640873 (E_RNA) where: Base-Base interactions energy: -843.653 where: short stacking energy: -357.062 Base-Backbone interact. energy: -0.923 local terms energy: -354.065062 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -100.905 Dist. restrs. and SS energy: -219.600 (S_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: 447 Temperature: 1.000000 Total energy: -1408.291979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.291979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.091979 (E_RNA) where: Base-Base interactions energy: -825.958 where: short stacking energy: -370.168 Base-Backbone interact. energy: -3.779 local terms energy: -355.354863 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -108.877 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1379.554187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.554187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.754187 (E_RNA) where: Base-Base interactions energy: -804.100 where: short stacking energy: -347.415 Base-Backbone interact. energy: -2.210 local terms energy: -355.443758 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -101.819 Dist. restrs. and SS energy: -217.800 (S_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: 447 Temperature: 1.100000 Total energy: -1312.293965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.293965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.693965 (E_RNA) where: Base-Base interactions energy: -765.546 where: short stacking energy: -340.583 Base-Backbone interact. energy: -2.811 local terms energy: -324.336186 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -95.385 Dist. restrs. and SS energy: -219.600 (S_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: 447 Temperature: 1.150000 Total energy: -1316.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.448563 (E_RNA) where: Base-Base interactions energy: -775.210 where: short stacking energy: -321.122 Base-Backbone interact. energy: -2.366 local terms energy: -317.872282 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: -221.400 (S_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: 447 Temperature: 1.200000 Total energy: -1197.019422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.019422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.019422 (E_RNA) where: Base-Base interactions energy: -683.119 where: short stacking energy: -294.916 Base-Backbone interact. energy: -0.681 local terms energy: -297.219428 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -84.286 Dist. restrs. and SS energy: -216.000 (S_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: 447 Temperature: 1.250000 Total energy: -1186.425691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.425691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.425691 (E_RNA) where: Base-Base interactions energy: -670.722 where: short stacking energy: -290.224 Base-Backbone interact. energy: -0.493 local terms energy: -299.210531 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -79.842 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1143.759422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.759422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.359422 (E_RNA) where: Base-Base interactions energy: -641.297 where: short stacking energy: -251.931 Base-Backbone interact. energy: 1.073 local terms energy: -282.135272 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: -221.400 (S_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: 447 Temperature: 1.350000 Total energy: -1107.283942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.283942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.283942 (E_RNA) where: Base-Base interactions energy: -649.577 where: short stacking energy: -268.648 Base-Backbone interact. energy: -0.776 local terms energy: -240.931263 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: -216.000 (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: 448 Temperature: 0.900000 Total energy: -1446.662448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.662448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.262448 (E_RNA) where: Base-Base interactions energy: -846.283 where: short stacking energy: -377.539 Base-Backbone interact. energy: -1.174 local terms energy: -377.806011 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -105.113 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1408.347630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.347630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.947630 (E_RNA) where: Base-Base interactions energy: -848.939 where: short stacking energy: -352.932 Base-Backbone interact. energy: -1.555 local terms energy: -336.453770 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -81.765 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -93.892 Dist. restrs. and SS energy: -221.400 (S_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: 448 Temperature: 1.000000 Total energy: -1421.441116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.441116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.841116 (E_RNA) where: Base-Base interactions energy: -838.755 where: short stacking energy: -355.909 Base-Backbone interact. energy: -2.070 local terms energy: -361.016328 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -110.881 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1378.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.543074 (E_RNA) where: Base-Base interactions energy: -810.561 where: short stacking energy: -350.823 Base-Backbone interact. energy: -3.110 local terms energy: -344.872457 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -105.546 Dist. restrs. and SS energy: -219.600 (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: 448 Temperature: 1.100000 Total energy: -1304.102119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.102119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.502119 (E_RNA) where: Base-Base interactions energy: -750.615 where: short stacking energy: -323.331 Base-Backbone interact. energy: -3.564 local terms energy: -330.322773 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -95.056 Dist. restrs. and SS energy: -219.600 (S_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: 448 Temperature: 1.150000 Total energy: -1266.818473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.818473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.418473 (E_RNA) where: Base-Base interactions energy: -726.372 where: short stacking energy: -308.603 Base-Backbone interact. energy: 4.326 local terms energy: -323.372053 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: -221.400 (S_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: 448 Temperature: 1.200000 Total energy: -1232.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.546530 (E_RNA) where: Base-Base interactions energy: -699.363 where: short stacking energy: -303.720 Base-Backbone interact. energy: -0.443 local terms energy: -316.740507 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: -216.000 (S_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: 448 Temperature: 1.250000 Total energy: -1200.129842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.129842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.929842 (E_RNA) where: Base-Base interactions energy: -671.289 where: short stacking energy: -290.612 Base-Backbone interact. energy: -2.267 local terms energy: -312.373483 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: -214.200 (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: 448 Temperature: 1.300000 Total energy: -1143.203852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.203852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.003852 (E_RNA) where: Base-Base interactions energy: -656.033 where: short stacking energy: -259.531 Base-Backbone interact. energy: 0.004 local terms energy: -272.975435 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1148.246981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.246981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.846981 (E_RNA) where: Base-Base interactions energy: -649.575 where: short stacking energy: -259.573 Base-Backbone interact. energy: -0.529 local terms energy: -276.742380 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: -221.400 (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: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1442.997884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.997884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.397884 (E_RNA) where: Base-Base interactions energy: -837.744 where: short stacking energy: -357.152 Base-Backbone interact. energy: -3.886 local terms energy: -381.767773 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -69.777 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -109.041 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1394.277242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.277242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.077242 (E_RNA) where: Base-Base interactions energy: -834.011 where: short stacking energy: -349.884 Base-Backbone interact. energy: -0.847 local terms energy: -336.219355 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -90.764 Dist. restrs. and SS energy: -223.200 (S_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: 449 Temperature: 1.000000 Total energy: -1383.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.626020 (E_RNA) where: Base-Base interactions energy: -802.261 where: short stacking energy: -348.571 Base-Backbone interact. energy: -1.190 local terms energy: -360.175424 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -76.651 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -105.330 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1378.834436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.834436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.434436 (E_RNA) where: Base-Base interactions energy: -802.509 where: short stacking energy: -357.691 Base-Backbone interact. energy: -2.777 local terms energy: -352.149180 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -110.863 Dist. restrs. and SS energy: -221.400 (S_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: 449 Temperature: 1.100000 Total energy: -1309.076791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.076791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.876791 (E_RNA) where: Base-Base interactions energy: -750.244 where: short stacking energy: -319.391 Base-Backbone interact. energy: -1.752 local terms energy: -342.880658 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -97.187 Dist. restrs. and SS energy: -214.200 (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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1266.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.783802 (E_RNA) where: Base-Base interactions energy: -733.480 where: short stacking energy: -303.646 Base-Backbone interact. energy: -1.212 local terms energy: -310.092034 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: -221.400 (S_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: 449 Temperature: 1.200000 Total energy: -1209.139708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.139708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.939708 (E_RNA) where: Base-Base interactions energy: -686.996 where: short stacking energy: -290.580 Base-Backbone interact. energy: -1.817 local terms energy: -297.126753 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1210.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.697375 (E_RNA) where: Base-Base interactions energy: -700.516 where: short stacking energy: -310.398 Base-Backbone interact. energy: -1.119 local terms energy: -287.062566 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: -221.400 (S_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: -1134.748577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.748577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.948577 (E_RNA) where: Base-Base interactions energy: -636.932 where: short stacking energy: -255.999 Base-Backbone interact. energy: -1.587 local terms energy: -278.429920 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: -217.800 (S_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: 449 Temperature: 1.350000 Total energy: -1163.322021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.322021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.522021 (E_RNA) where: Base-Base interactions energy: -649.938 where: short stacking energy: -256.737 Base-Backbone interact. energy: -1.128 local terms energy: -294.456047 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -76.892 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1427.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.094735 (E_RNA) where: Base-Base interactions energy: -832.233 where: short stacking energy: -338.045 Base-Backbone interact. energy: -0.579 local terms energy: -373.282307 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -57.774 tors. eta vs tors. theta energy: -99.383 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1407.814108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.814108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.614108 (E_RNA) where: Base-Base interactions energy: -833.354 where: short stacking energy: -353.820 Base-Backbone interact. energy: -2.046 local terms energy: -349.214845 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -75.603 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -101.429 Dist. restrs. and SS energy: -223.200 (S_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: 450 Temperature: 1.000000 Total energy: -1411.279185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.279185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.679185 (E_RNA) where: Base-Base interactions energy: -816.591 where: short stacking energy: -349.558 Base-Backbone interact. energy: -2.413 local terms energy: -372.675398 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -75.454 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -101.566 Dist. restrs. and SS energy: -219.600 (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: 450 Temperature: 1.050000 Total energy: -1364.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.914455 (E_RNA) where: Base-Base interactions energy: -788.512 where: short stacking energy: -334.898 Base-Backbone interact. energy: 1.397 local terms energy: -359.799383 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -76.964 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -102.542 Dist. restrs. and SS energy: -217.800 (S_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: 450 Temperature: 1.100000 Total energy: -1304.110221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.110221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.910221 (E_RNA) where: Base-Base interactions energy: -760.066 where: short stacking energy: -307.809 Base-Backbone interact. energy: -1.353 local terms energy: -319.490581 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -86.619 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1285.688879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.688879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.088879 (E_RNA) where: Base-Base interactions energy: -756.441 where: short stacking energy: -308.554 Base-Backbone interact. energy: -1.637 local terms energy: -308.010854 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -88.118 Dist. restrs. and SS energy: -219.600 (S_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: -1270.856360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.856360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.256360 (E_RNA) where: Base-Base interactions energy: -724.458 where: short stacking energy: -294.175 Base-Backbone interact. energy: -1.306 local terms energy: -325.492536 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1193.016977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.016977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.216977 (E_RNA) where: Base-Base interactions energy: -674.200 where: short stacking energy: -278.528 Base-Backbone interact. energy: 0.223 local terms energy: -301.240519 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -83.617 Dist. restrs. and SS energy: -217.800 (S_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: -1178.833726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.833726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.033726 (E_RNA) where: Base-Base interactions energy: -673.489 where: short stacking energy: -277.658 Base-Backbone interact. energy: -2.843 local terms energy: -284.701647 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: -217.800 (S_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: -1091.684468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.684468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.284468 (E_RNA) where: Base-Base interactions energy: -622.592 where: short stacking energy: -239.364 Base-Backbone interact. energy: 1.418 local terms energy: -258.110719 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: -212.400 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1455.326708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.326708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.526708 (E_RNA) where: Base-Base interactions energy: -850.598 where: short stacking energy: -368.650 Base-Backbone interact. energy: -1.636 local terms energy: -385.292084 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -110.459 Dist. restrs. and SS energy: -217.800 (S_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: 451 Temperature: 0.950000 Total energy: -1404.911091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.911091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.711091 (E_RNA) where: Base-Base interactions energy: -831.404 where: short stacking energy: -345.156 Base-Backbone interact. energy: 0.814 local terms energy: -351.121378 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -101.272 Dist. restrs. and SS energy: -223.200 (S_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: 451 Temperature: 1.000000 Total energy: -1369.684333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.684333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.284333 (E_RNA) where: Base-Base interactions energy: -807.500 where: short stacking energy: -322.517 Base-Backbone interact. energy: -0.311 local terms energy: -340.473400 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -90.601 Dist. restrs. and SS energy: -221.400 (S_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: 451 Temperature: 1.050000 Total energy: -1367.909473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.909473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.709473 (E_RNA) where: Base-Base interactions energy: -814.310 where: short stacking energy: -351.684 Base-Backbone interact. energy: -1.137 local terms energy: -338.262452 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -105.319 Dist. restrs. and SS energy: -214.200 (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: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1311.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.794285 (E_RNA) where: Base-Base interactions energy: -762.781 where: short stacking energy: -332.890 Base-Backbone interact. energy: -1.533 local terms energy: -327.480094 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: -219.600 (S_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: 451 Temperature: 1.150000 Total energy: -1288.439201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.439201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.039201 (E_RNA) where: Base-Base interactions energy: -744.151 where: short stacking energy: -324.042 Base-Backbone interact. energy: -1.341 local terms energy: -321.546530 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -85.728 Dist. restrs. and SS energy: -221.400 (S_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: 451 Temperature: 1.200000 Total energy: -1236.799645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.799645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.399645 (E_RNA) where: Base-Base interactions energy: -705.484 where: short stacking energy: -320.104 Base-Backbone interact. energy: -0.596 local terms energy: -309.319398 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -96.313 Dist. restrs. and SS energy: -221.400 (S_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: 451 Temperature: 1.250000 Total energy: -1196.659554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.659554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.859554 (E_RNA) where: Base-Base interactions energy: -674.806 where: short stacking energy: -286.763 Base-Backbone interact. energy: -1.895 local terms energy: -302.157744 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: -217.800 (S_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: 451 Temperature: 1.300000 Total energy: -1158.044739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.044739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.044739 (E_RNA) where: Base-Base interactions energy: -667.036 where: short stacking energy: -271.952 Base-Backbone interact. energy: 1.644 local terms energy: -276.652537 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: -216.000 (S_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: 451 Temperature: 1.350000 Total energy: -1111.938691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.938691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.938691 (E_RNA) where: Base-Base interactions energy: -633.548 where: short stacking energy: -270.652 Base-Backbone interact. energy: 0.492 local terms energy: -262.883122 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: -216.000 (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: 452 Temperature: 0.900000 Total energy: -1451.140596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.140596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.740596 (E_RNA) where: Base-Base interactions energy: -843.278 where: short stacking energy: -365.626 Base-Backbone interact. energy: -1.415 local terms energy: -385.047795 where: bonds (distance) C4'-P energy: -73.238 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -114.602 Dist. restrs. and SS energy: -221.400 (S_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: 452 Temperature: 0.950000 Total energy: -1404.145382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.145382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.945382 (E_RNA) where: Base-Base interactions energy: -831.163 where: short stacking energy: -344.080 Base-Backbone interact. energy: -0.771 local terms energy: -349.011947 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -75.213 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -95.273 Dist. restrs. and SS energy: -223.200 (S_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: 452 Temperature: 1.000000 Total energy: -1400.932476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.932476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.332476 (E_RNA) where: Base-Base interactions energy: -828.253 where: short stacking energy: -380.371 Base-Backbone interact. energy: -1.430 local terms energy: -351.649368 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -70.783 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -110.507 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1362.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.204410 (E_RNA) where: Base-Base interactions energy: -811.153 where: short stacking energy: -333.450 Base-Backbone interact. energy: -2.581 local terms energy: -327.469670 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -97.189 Dist. restrs. and SS energy: -221.400 (S_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: 452 Temperature: 1.100000 Total energy: -1306.679550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.679550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.279550 (E_RNA) where: Base-Base interactions energy: -776.900 where: short stacking energy: -326.830 Base-Backbone interact. energy: 2.524 local terms energy: -310.903563 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -88.617 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1276.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.549854 (E_RNA) where: Base-Base interactions energy: -736.263 where: short stacking energy: -303.951 Base-Backbone interact. energy: -4.656 local terms energy: -314.630628 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: -221.400 (S_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: 452 Temperature: 1.200000 Total energy: -1193.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.890420 (E_RNA) where: Base-Base interactions energy: -677.118 where: short stacking energy: -296.767 Base-Backbone interact. energy: 0.035 local terms energy: -294.807505 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: -221.400 (S_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: 452 Temperature: 1.250000 Total energy: -1215.280352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.280352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.680352 (E_RNA) where: Base-Base interactions energy: -680.902 where: short stacking energy: -283.804 Base-Backbone interact. energy: 1.205 local terms energy: -315.983524 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -85.149 Dist. restrs. and SS energy: -219.600 (S_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: 452 Temperature: 1.300000 Total energy: -1191.103790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.103790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.103790 (E_RNA) where: Base-Base interactions energy: -682.885 where: short stacking energy: -283.206 Base-Backbone interact. energy: 0.782 local terms energy: -293.001163 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -78.340 Dist. restrs. and SS energy: -216.000 (S_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: -1115.599462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.599462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.599462 (E_RNA) where: Base-Base interactions energy: -645.349 where: short stacking energy: -276.543 Base-Backbone interact. energy: -0.869 local terms energy: -253.381367 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: -216.000 (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: 453 Temperature: 0.900000 Total energy: -1451.229466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.229466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.429466 (E_RNA) where: Base-Base interactions energy: -849.482 where: short stacking energy: -376.469 Base-Backbone interact. energy: -2.790 local terms energy: -381.157995 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -111.519 Dist. restrs. and SS energy: -217.800 (S_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: 453 Temperature: 0.950000 Total energy: -1400.773355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.773355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.173355 (E_RNA) where: Base-Base interactions energy: -826.625 where: short stacking energy: -365.636 Base-Backbone interact. energy: -1.709 local terms energy: -352.839182 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -75.624 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -108.023 Dist. restrs. and SS energy: -219.600 (S_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: 453 Temperature: 1.000000 Total energy: -1406.113873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.113873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.713873 (E_RNA) where: Base-Base interactions energy: -837.288 where: short stacking energy: -364.469 Base-Backbone interact. energy: -1.715 local terms energy: -345.710941 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -109.184 Dist. restrs. and SS energy: -221.400 (S_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: 453 Temperature: 1.050000 Total energy: -1330.809778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.809778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.609778 (E_RNA) where: Base-Base interactions energy: -780.320 where: short stacking energy: -320.884 Base-Backbone interact. energy: -0.626 local terms energy: -326.663346 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -90.576 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1294.775397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.775397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.575397 (E_RNA) where: Base-Base interactions energy: -738.128 where: short stacking energy: -309.553 Base-Backbone interact. energy: -1.857 local terms energy: -331.590805 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -96.474 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1257.908989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.908989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.108989 (E_RNA) where: Base-Base interactions energy: -695.376 where: short stacking energy: -293.573 Base-Backbone interact. energy: -1.107 local terms energy: -343.625926 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -96.450 Dist. restrs. and SS energy: -217.800 (S_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: 453 Temperature: 1.200000 Total energy: -1269.194960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.194960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.794960 (E_RNA) where: Base-Base interactions energy: -726.571 where: short stacking energy: -300.633 Base-Backbone interact. energy: -1.280 local terms energy: -319.943982 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -66.407 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: -221.400 (S_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: 453 Temperature: 1.250000 Total energy: -1161.896450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.896450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.096450 (E_RNA) where: Base-Base interactions energy: -675.501 where: short stacking energy: -263.294 Base-Backbone interact. energy: -1.016 local terms energy: -267.579513 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: -217.800 (S_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: -1160.463988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.463988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.263988 (E_RNA) where: Base-Base interactions energy: -663.115 where: short stacking energy: -270.144 Base-Backbone interact. energy: -1.965 local terms energy: -281.184224 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1144.706662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.706662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.506662 (E_RNA) where: Base-Base interactions energy: -672.547 where: short stacking energy: -283.142 Base-Backbone interact. energy: -1.062 local terms energy: -256.897328 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -214.200 (S_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: 454 Temperature: 0.900000 Total energy: -1443.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.565721 (E_RNA) where: Base-Base interactions energy: -838.101 where: short stacking energy: -378.189 Base-Backbone interact. energy: -2.113 local terms energy: -385.351673 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -114.345 Dist. restrs. and SS energy: -217.800 (S_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: 454 Temperature: 0.950000 Total energy: -1413.639314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.639314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.439314 (E_RNA) where: Base-Base interactions energy: -843.167 where: short stacking energy: -375.005 Base-Backbone interact. energy: -1.551 local terms energy: -345.721577 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -75.077 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -113.985 Dist. restrs. and SS energy: -223.200 (S_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: 454 Temperature: 1.000000 Total energy: -1362.358291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.358291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.758291 (E_RNA) where: Base-Base interactions energy: -797.974 where: short stacking energy: -336.614 Base-Backbone interact. energy: -0.213 local terms energy: -344.571866 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -94.636 Dist. restrs. and SS energy: -219.600 (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: 454 Temperature: 1.050000 Total energy: -1377.019130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.019130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.819130 (E_RNA) where: Base-Base interactions energy: -807.845 where: short stacking energy: -344.648 Base-Backbone interact. energy: 0.960 local terms energy: -346.934486 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1294.889207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.889207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.689207 (E_RNA) where: Base-Base interactions energy: -752.148 where: short stacking energy: -319.174 Base-Backbone interact. energy: 0.047 local terms energy: -319.587338 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -89.834 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1264.692967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.692967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.492967 (E_RNA) where: Base-Base interactions energy: -721.542 where: short stacking energy: -319.410 Base-Backbone interact. energy: 0.850 local terms energy: -320.800783 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: -223.200 (S_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: 454 Temperature: 1.200000 Total energy: -1230.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.916883 (E_RNA) where: Base-Base interactions energy: -703.971 where: short stacking energy: -305.380 Base-Backbone interact. energy: -0.130 local terms energy: -306.816067 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: -219.600 (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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1204.499184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.499184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.899184 (E_RNA) where: Base-Base interactions energy: -690.071 where: short stacking energy: -281.630 Base-Backbone interact. energy: 0.910 local terms energy: -295.738346 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -219.600 (S_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: -1185.554536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.554536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.554536 (E_RNA) where: Base-Base interactions energy: -688.986 where: short stacking energy: -273.392 Base-Backbone interact. energy: -0.138 local terms energy: -280.430695 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: -216.000 (S_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: 454 Temperature: 1.350000 Total energy: -1149.137510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.137510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.137510 (E_RNA) where: Base-Base interactions energy: -654.265 where: short stacking energy: -268.992 Base-Backbone interact. energy: -0.584 local terms energy: -278.288620 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -72.366 Dist. restrs. and SS energy: -216.000 (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: 455 Temperature: 0.900000 Total energy: -1456.573762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.573762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.773762 (E_RNA) where: Base-Base interactions energy: -855.615 where: short stacking energy: -378.553 Base-Backbone interact. energy: -3.485 local terms energy: -379.673567 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -59.811 tors. eta vs tors. theta energy: -113.670 Dist. restrs. and SS energy: -217.800 (S_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: 455 Temperature: 0.950000 Total energy: -1404.120588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.120588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.520588 (E_RNA) where: Base-Base interactions energy: -822.130 where: short stacking energy: -349.079 Base-Backbone interact. energy: -1.819 local terms energy: -360.570977 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -105.250 Dist. restrs. and SS energy: -219.600 (S_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: 455 Temperature: 1.000000 Total energy: -1363.332642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.332642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.932642 (E_RNA) where: Base-Base interactions energy: -793.666 where: short stacking energy: -332.363 Base-Backbone interact. energy: -1.387 local terms energy: -346.879303 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -69.884 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -98.390 Dist. restrs. and SS energy: -221.400 (S_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: 455 Temperature: 1.050000 Total energy: -1371.944994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.944994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.944994 (E_RNA) where: Base-Base interactions energy: -812.006 where: short stacking energy: -346.646 Base-Backbone interact. energy: 2.604 local terms energy: -346.542801 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -100.225 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1337.152432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.152432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.552432 (E_RNA) where: Base-Base interactions energy: -774.825 where: short stacking energy: -325.221 Base-Backbone interact. energy: -0.296 local terms energy: -342.431710 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -72.933 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -92.909 Dist. restrs. and SS energy: -219.600 (S_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: 455 Temperature: 1.150000 Total energy: -1290.535338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.535338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.135338 (E_RNA) where: Base-Base interactions energy: -745.865 where: short stacking energy: -326.679 Base-Backbone interact. energy: -2.613 local terms energy: -320.657688 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -90.087 Dist. restrs. and SS energy: -221.400 (S_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: 455 Temperature: 1.200000 Total energy: -1236.867480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.867480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.867480 (E_RNA) where: Base-Base interactions energy: -708.084 where: short stacking energy: -289.473 Base-Backbone interact. energy: -0.419 local terms energy: -312.364071 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -85.657 Dist. restrs. and SS energy: -216.000 (S_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: 455 Temperature: 1.250000 Total energy: -1204.716991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.716991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.316991 (E_RNA) where: Base-Base interactions energy: -688.599 where: short stacking energy: -297.825 Base-Backbone interact. energy: -0.389 local terms energy: -294.328718 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: -221.400 (S_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: 455 Temperature: 1.300000 Total energy: -1160.176379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.176379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.576379 (E_RNA) where: Base-Base interactions energy: -644.414 where: short stacking energy: -269.299 Base-Backbone interact. energy: -1.114 local terms energy: -295.048353 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -73.649 Dist. restrs. and SS energy: -219.600 (S_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: -1169.832897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.832897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.832897 (E_RNA) where: Base-Base interactions energy: -660.180 where: short stacking energy: -275.769 Base-Backbone interact. energy: -1.363 local terms energy: -292.289240 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: -216.000 (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: 456 Temperature: 0.900000 Total energy: -1445.660167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.660167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.460167 (E_RNA) where: Base-Base interactions energy: -836.853 where: short stacking energy: -375.833 Base-Backbone interact. energy: -1.934 local terms energy: -383.673214 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -68.177 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -58.937 tors. eta vs tors. theta energy: -115.406 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1421.870101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.870101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.070101 (E_RNA) where: Base-Base interactions energy: -847.693 where: short stacking energy: -372.328 Base-Backbone interact. energy: -0.825 local terms energy: -355.551943 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -106.562 Dist. restrs. and SS energy: -217.800 (S_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: 456 Temperature: 1.000000 Total energy: -1369.785520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.785520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.185520 (E_RNA) where: Base-Base interactions energy: -792.035 where: short stacking energy: -335.376 Base-Backbone interact. energy: -2.156 local terms energy: -355.994458 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -70.367 flat angles C4'-P-C4' energy: -78.156 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -91.797 Dist. restrs. and SS energy: -219.600 (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: 456 Temperature: 1.050000 Total energy: -1365.941782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.941782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.341782 (E_RNA) where: Base-Base interactions energy: -809.552 where: short stacking energy: -338.943 Base-Backbone interact. energy: -1.081 local terms energy: -335.707954 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -98.834 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1332.264568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.864568 (E_RNA) where: Base-Base interactions energy: -754.365 where: short stacking energy: -330.810 Base-Backbone interact. energy: -1.107 local terms energy: -355.391790 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -104.333 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1261.425648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.425648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.625648 (E_RNA) where: Base-Base interactions energy: -731.722 where: short stacking energy: -296.924 Base-Backbone interact. energy: -0.305 local terms energy: -311.598738 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: -217.800 (S_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: 456 Temperature: 1.200000 Total energy: -1228.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.365806 (E_RNA) where: Base-Base interactions energy: -699.939 where: short stacking energy: -291.945 Base-Backbone interact. energy: -2.391 local terms energy: -307.035750 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -84.323 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1200.933841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.933841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.933841 (E_RNA) where: Base-Base interactions energy: -684.948 where: short stacking energy: -295.656 Base-Backbone interact. energy: -0.398 local terms energy: -299.588146 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1188.999616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.999616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.999616 (E_RNA) where: Base-Base interactions energy: -671.963 where: short stacking energy: -286.545 Base-Backbone interact. energy: -0.439 local terms energy: -300.596951 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -216.000 (S_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: 456 Temperature: 1.350000 Total energy: -1137.854071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.854071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.054071 (E_RNA) where: Base-Base interactions energy: -639.223 where: short stacking energy: -265.605 Base-Backbone interact. energy: -0.620 local terms energy: -289.211168 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: -208.800 (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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1462.613582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.613582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.213582 (E_RNA) where: Base-Base interactions energy: -854.647 where: short stacking energy: -384.293 Base-Backbone interact. energy: 0.463 local terms energy: -387.029729 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -59.172 tors. eta vs tors. theta energy: -112.219 Dist. restrs. and SS energy: -221.400 (S_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: 457 Temperature: 0.950000 Total energy: -1436.892227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.892227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.292227 (E_RNA) where: Base-Base interactions energy: -844.710 where: short stacking energy: -366.024 Base-Backbone interact. energy: -1.481 local terms energy: -371.101479 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -69.948 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -103.883 Dist. restrs. and SS energy: -219.600 (S_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: 457 Temperature: 1.000000 Total energy: -1373.540062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.140062 (E_RNA) where: Base-Base interactions energy: -807.164 where: short stacking energy: -331.882 Base-Backbone interact. energy: -0.858 local terms energy: -344.117403 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -101.188 Dist. restrs. and SS energy: -221.400 (S_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: 457 Temperature: 1.050000 Total energy: -1375.705958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.705958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.105958 (E_RNA) where: Base-Base interactions energy: -807.522 where: short stacking energy: -341.571 Base-Backbone interact. energy: -0.301 local terms energy: -348.283080 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -103.277 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1306.881046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.881046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.481046 (E_RNA) where: Base-Base interactions energy: -767.376 where: short stacking energy: -325.738 Base-Backbone interact. energy: -0.738 local terms energy: -317.366542 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: -221.400 (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: 457 Temperature: 1.150000 Total energy: -1266.467537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.467537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.867537 (E_RNA) where: Base-Base interactions energy: -724.899 where: short stacking energy: -296.431 Base-Backbone interact. energy: -0.671 local terms energy: -321.297618 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -88.302 Dist. restrs. and SS energy: -219.600 (S_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: 457 Temperature: 1.200000 Total energy: -1273.599756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.599756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.199756 (E_RNA) where: Base-Base interactions energy: -720.288 where: short stacking energy: -313.843 Base-Backbone interact. energy: -1.500 local terms energy: -330.411807 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: -221.400 (S_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: 457 Temperature: 1.250000 Total energy: -1195.433750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.433750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.033750 (E_RNA) where: Base-Base interactions energy: -683.648 where: short stacking energy: -295.042 Base-Backbone interact. energy: -1.200 local terms energy: -298.185606 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: -212.400 (S_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: 457 Temperature: 1.300000 Total energy: -1153.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.519501 (E_RNA) where: Base-Base interactions energy: -661.803 where: short stacking energy: -282.001 Base-Backbone interact. energy: -0.787 local terms energy: -276.929163 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -77.952 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1122.480099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.480099 (E_RNA) where: Base-Base interactions energy: -638.817 where: short stacking energy: -253.943 Base-Backbone interact. energy: -1.304 local terms energy: -266.358499 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -216.000 (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: 458 Temperature: 0.900000 Total energy: -1449.335503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.335503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.935503 (E_RNA) where: Base-Base interactions energy: -841.406 where: short stacking energy: -377.089 Base-Backbone interact. energy: -0.543 local terms energy: -385.986042 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -80.418 flat angles P-C4'-P energy: -54.773 tors. eta vs tors. theta energy: -112.055 Dist. restrs. and SS energy: -221.400 (S_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: 458 Temperature: 0.950000 Total energy: -1411.378869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.378869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.978869 (E_RNA) where: Base-Base interactions energy: -824.520 where: short stacking energy: -364.651 Base-Backbone interact. energy: -1.398 local terms energy: -364.059910 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -106.461 Dist. restrs. and SS energy: -221.400 (S_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: 458 Temperature: 1.000000 Total energy: -1402.191849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.191849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.591849 (E_RNA) where: Base-Base interactions energy: -839.013 where: short stacking energy: -361.945 Base-Backbone interact. energy: -0.402 local terms energy: -343.176435 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -105.220 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1337.999783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.999783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.199783 (E_RNA) where: Base-Base interactions energy: -769.470 where: short stacking energy: -333.237 Base-Backbone interact. energy: -2.009 local terms energy: -348.721410 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -56.390 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: -217.800 (S_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: 458 Temperature: 1.100000 Total energy: -1312.181821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.181821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.781821 (E_RNA) where: Base-Base interactions energy: -743.933 where: short stacking energy: -305.923 Base-Backbone interact. energy: -1.613 local terms energy: -345.235794 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: -221.400 (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: 458 Temperature: 1.150000 Total energy: -1264.656810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.656810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.456810 (E_RNA) where: Base-Base interactions energy: -728.167 where: short stacking energy: -287.698 Base-Backbone interact. energy: -0.376 local terms energy: -312.914170 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: -223.200 (S_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: 458 Temperature: 1.200000 Total energy: -1254.951627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.951627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.351627 (E_RNA) where: Base-Base interactions energy: -722.691 where: short stacking energy: -317.060 Base-Backbone interact. energy: -3.765 local terms energy: -308.895304 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1201.602572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.602572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.802572 (E_RNA) where: Base-Base interactions energy: -678.774 where: short stacking energy: -280.035 Base-Backbone interact. energy: 0.523 local terms energy: -305.552413 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -69.246 flat angles P-C4'-P energy: -52.234 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: -217.800 (S_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: 458 Temperature: 1.300000 Total energy: -1130.673226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.673226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.073226 (E_RNA) where: Base-Base interactions energy: -629.375 where: short stacking energy: -265.168 Base-Backbone interact. energy: -0.437 local terms energy: -281.261076 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -77.952 Dist. restrs. and SS energy: -219.600 (S_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: 458 Temperature: 1.350000 Total energy: -1076.629183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.629183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.829183 (E_RNA) where: Base-Base interactions energy: -589.797 where: short stacking energy: -242.013 Base-Backbone interact. energy: 1.764 local terms energy: -279.796259 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: -208.800 (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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1438.531386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.531386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.131386 (E_RNA) where: Base-Base interactions energy: -838.783 where: short stacking energy: -363.975 Base-Backbone interact. energy: -2.737 local terms energy: -375.611490 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -82.449 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -115.881 Dist. restrs. and SS energy: -221.400 (S_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: 459 Temperature: 0.950000 Total energy: -1414.434601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.434601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.834601 (E_RNA) where: Base-Base interactions energy: -842.791 where: short stacking energy: -354.063 Base-Backbone interact. energy: 0.104 local terms energy: -352.146780 where: bonds (distance) C4'-P energy: -62.102 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -102.344 Dist. restrs. and SS energy: -219.600 (S_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: 459 Temperature: 1.000000 Total energy: -1397.014464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.014464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.614464 (E_RNA) where: Base-Base interactions energy: -823.121 where: short stacking energy: -358.780 Base-Backbone interact. energy: -1.729 local terms energy: -350.764835 where: bonds (distance) C4'-P energy: -69.441 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: -221.400 (S_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: 459 Temperature: 1.050000 Total energy: -1336.308664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.308664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.908664 (E_RNA) where: Base-Base interactions energy: -781.150 where: short stacking energy: -331.361 Base-Backbone interact. energy: -1.604 local terms energy: -332.154691 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: -221.400 (S_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: 459 Temperature: 1.100000 Total energy: -1317.303960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.303960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.703960 (E_RNA) where: Base-Base interactions energy: -770.615 where: short stacking energy: -324.823 Base-Backbone interact. energy: -0.802 local terms energy: -326.287218 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: -219.600 (S_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: 459 Temperature: 1.150000 Total energy: -1287.967309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.967309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.967309 (E_RNA) where: Base-Base interactions energy: -751.582 where: short stacking energy: -327.814 Base-Backbone interact. energy: -0.759 local terms energy: -319.626360 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: -216.000 (S_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: 459 Temperature: 1.200000 Total energy: -1228.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.513215 (E_RNA) where: Base-Base interactions energy: -716.969 where: short stacking energy: -295.225 Base-Backbone interact. energy: -0.257 local terms energy: -290.286633 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: -221.400 (S_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: 459 Temperature: 1.250000 Total energy: -1201.099571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.099571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.899571 (E_RNA) where: Base-Base interactions energy: -692.193 where: short stacking energy: -301.903 Base-Backbone interact. energy: 2.765 local terms energy: -288.471040 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: -223.200 (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: 459 Temperature: 1.300000 Total energy: -1143.805129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.805129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.005129 (E_RNA) where: Base-Base interactions energy: -643.722 where: short stacking energy: -272.482 Base-Backbone interact. energy: -0.611 local terms energy: -281.672145 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: -217.800 (S_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: 459 Temperature: 1.350000 Total energy: -1077.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.891180 (E_RNA) where: Base-Base interactions energy: -598.565 where: short stacking energy: -237.615 Base-Backbone interact. energy: 0.264 local terms energy: -272.590619 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: -207.000 (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: 460 Temperature: 0.900000 Total energy: -1442.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.732622 (E_RNA) where: Base-Base interactions energy: -849.827 where: short stacking energy: -372.924 Base-Backbone interact. energy: -1.029 local terms energy: -371.876952 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -111.511 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1414.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.618360 (E_RNA) where: Base-Base interactions energy: -835.660 where: short stacking energy: -365.794 Base-Backbone interact. energy: -1.631 local terms energy: -361.327546 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -109.178 Dist. restrs. and SS energy: -216.000 (S_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: 460 Temperature: 1.000000 Total energy: -1384.069061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.069061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.669061 (E_RNA) where: Base-Base interactions energy: -808.097 where: short stacking energy: -361.658 Base-Backbone interact. energy: -2.821 local terms energy: -351.750934 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: -221.400 (S_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: 460 Temperature: 1.050000 Total energy: -1341.742256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.742256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.342256 (E_RNA) where: Base-Base interactions energy: -789.404 where: short stacking energy: -346.333 Base-Backbone interact. energy: -0.570 local terms energy: -330.368321 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -96.466 Dist. restrs. and SS energy: -221.400 (S_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: 460 Temperature: 1.100000 Total energy: -1293.169787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.169787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.569787 (E_RNA) where: Base-Base interactions energy: -718.940 where: short stacking energy: -318.501 Base-Backbone interact. energy: -2.811 local terms energy: -351.818936 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -98.105 Dist. restrs. and SS energy: -219.600 (S_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: 460 Temperature: 1.150000 Total energy: -1296.062380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.062380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.462380 (E_RNA) where: Base-Base interactions energy: -753.624 where: short stacking energy: -318.117 Base-Backbone interact. energy: -1.315 local terms energy: -321.522762 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -65.284 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: -219.600 (S_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: 460 Temperature: 1.200000 Total energy: -1230.831142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.831142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.431142 (E_RNA) where: Base-Base interactions energy: -708.277 where: short stacking energy: -290.967 Base-Backbone interact. energy: -0.539 local terms energy: -300.615150 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: -221.400 (S_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: 460 Temperature: 1.250000 Total energy: -1190.943740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.943740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.943740 (E_RNA) where: Base-Base interactions energy: -668.744 where: short stacking energy: -291.191 Base-Backbone interact. energy: -1.379 local terms energy: -304.820616 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1132.323243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.323243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.323243 (E_RNA) where: Base-Base interactions energy: -657.229 where: short stacking energy: -276.253 Base-Backbone interact. energy: -0.510 local terms energy: -267.583955 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: -207.000 (S_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: 460 Temperature: 1.350000 Total energy: -1081.552131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.552131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.352131 (E_RNA) where: Base-Base interactions energy: -626.498 where: short stacking energy: -261.183 Base-Backbone interact. energy: -0.492 local terms energy: -240.362363 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: -214.200 (S_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: 461 Temperature: 0.900000 Total energy: -1465.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.674700 (E_RNA) where: Base-Base interactions energy: -857.891 where: short stacking energy: -381.735 Base-Backbone interact. energy: -1.694 local terms energy: -384.089220 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -71.305 flat angles C4'-P-C4' energy: -83.644 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -113.882 Dist. restrs. and SS energy: -221.400 (S_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: 461 Temperature: 0.950000 Total energy: -1398.456420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.456420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.856420 (E_RNA) where: Base-Base interactions energy: -817.708 where: short stacking energy: -353.671 Base-Backbone interact. energy: -0.549 local terms energy: -360.598673 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -102.163 Dist. restrs. and SS energy: -219.600 (S_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: 461 Temperature: 1.000000 Total energy: -1411.655246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.655246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.055246 (E_RNA) where: Base-Base interactions energy: -828.665 where: short stacking energy: -357.325 Base-Backbone interact. energy: -2.540 local terms energy: -360.849790 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -105.891 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1322.842569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.842569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.242569 (E_RNA) where: Base-Base interactions energy: -775.014 where: short stacking energy: -333.693 Base-Backbone interact. energy: -1.432 local terms energy: -326.796819 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: -219.600 (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: 461 Temperature: 1.100000 Total energy: -1293.806406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.806406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.406406 (E_RNA) where: Base-Base interactions energy: -750.716 where: short stacking energy: -325.974 Base-Backbone interact. energy: 1.308 local terms energy: -322.998642 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -98.632 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1277.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.075379 (E_RNA) where: Base-Base interactions energy: -735.869 where: short stacking energy: -318.437 Base-Backbone interact. energy: -1.242 local terms energy: -322.965136 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -100.055 Dist. restrs. and SS energy: -217.800 (S_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: 461 Temperature: 1.200000 Total energy: -1209.462335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.462335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.262335 (E_RNA) where: Base-Base interactions energy: -688.896 where: short stacking energy: -286.105 Base-Backbone interact. energy: 2.945 local terms energy: -300.310771 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -83.492 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1209.783841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.783841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.183841 (E_RNA) where: Base-Base interactions energy: -684.686 where: short stacking energy: -296.042 Base-Backbone interact. energy: -1.764 local terms energy: -303.733977 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -219.600 (S_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: 461 Temperature: 1.300000 Total energy: -1143.369539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.369539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.769539 (E_RNA) where: Base-Base interactions energy: -666.408 where: short stacking energy: -277.539 Base-Backbone interact. energy: 4.632 local terms energy: -279.993590 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: -201.600 (S_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: 461 Temperature: 1.350000 Total energy: -1060.966689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.966689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.166689 (E_RNA) where: Base-Base interactions energy: -584.858 where: short stacking energy: -241.434 Base-Backbone interact. energy: 2.412 local terms energy: -269.720856 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -63.954 Dist. restrs. and SS energy: -208.800 (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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1439.624283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.624283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.224283 (E_RNA) where: Base-Base interactions energy: -838.411 where: short stacking energy: -368.371 Base-Backbone interact. energy: 0.341 local terms energy: -380.153976 where: bonds (distance) C4'-P energy: -73.655 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -73.919 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: -221.400 (S_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: 462 Temperature: 0.950000 Total energy: -1416.669090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.669090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.269090 (E_RNA) where: Base-Base interactions energy: -836.737 where: short stacking energy: -367.263 Base-Backbone interact. energy: -2.590 local terms energy: -355.942504 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -106.331 Dist. restrs. and SS energy: -221.400 (S_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: 462 Temperature: 1.000000 Total energy: -1380.331095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.931095 (E_RNA) where: Base-Base interactions energy: -806.965 where: short stacking energy: -328.627 Base-Backbone interact. energy: -1.307 local terms energy: -350.658619 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -95.489 Dist. restrs. and SS energy: -221.400 (S_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: 462 Temperature: 1.050000 Total energy: -1338.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.021104 (E_RNA) where: Base-Base interactions energy: -796.649 where: short stacking energy: -348.052 Base-Backbone interact. energy: -2.849 local terms energy: -322.523576 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -105.498 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1311.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.368260 (E_RNA) where: Base-Base interactions energy: -773.089 where: short stacking energy: -343.420 Base-Backbone interact. energy: -0.409 local terms energy: -319.870020 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -96.348 Dist. restrs. and SS energy: -217.800 (S_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: 462 Temperature: 1.150000 Total energy: -1302.603368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.603368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.003368 (E_RNA) where: Base-Base interactions energy: -751.132 where: short stacking energy: -315.445 Base-Backbone interact. energy: -4.299 local terms energy: -327.572164 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -219.600 (S_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: 462 Temperature: 1.200000 Total energy: -1263.306749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.306749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.506749 (E_RNA) where: Base-Base interactions energy: -717.437 where: short stacking energy: -307.163 Base-Backbone interact. energy: -0.253 local terms energy: -327.816423 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: -217.800 (S_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: 462 Temperature: 1.250000 Total energy: -1193.153351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.153351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.353351 (E_RNA) where: Base-Base interactions energy: -698.726 where: short stacking energy: -290.631 Base-Backbone interact. energy: -2.429 local terms energy: -274.198076 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: -217.800 (S_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: 462 Temperature: 1.300000 Total energy: -1136.791966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.391966 (E_RNA) where: Base-Base interactions energy: -626.382 where: short stacking energy: -255.014 Base-Backbone interact. energy: -1.555 local terms energy: -287.455324 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: -221.400 (S_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: -1100.558897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.558897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.158897 (E_RNA) where: Base-Base interactions energy: -630.796 where: short stacking energy: -271.664 Base-Backbone interact. energy: 0.488 local terms energy: -266.850961 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -203.400 (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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1429.616076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.616076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.416076 (E_RNA) where: Base-Base interactions energy: -836.456 where: short stacking energy: -356.555 Base-Backbone interact. energy: -2.040 local terms energy: -367.919693 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -79.242 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -106.599 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1443.541927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.541927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.941927 (E_RNA) where: Base-Base interactions energy: -848.499 where: short stacking energy: -358.444 Base-Backbone interact. energy: -1.523 local terms energy: -373.919955 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -52.099 tors. eta vs tors. theta energy: -111.454 Dist. restrs. and SS energy: -219.600 (S_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: 463 Temperature: 1.000000 Total energy: -1372.426172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.426172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.026172 (E_RNA) where: Base-Base interactions energy: -811.797 where: short stacking energy: -344.522 Base-Backbone interact. energy: -0.589 local terms energy: -338.639541 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -98.768 Dist. restrs. and SS energy: -221.400 (S_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: 463 Temperature: 1.050000 Total energy: -1366.471174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.471174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.071174 (E_RNA) where: Base-Base interactions energy: -792.046 where: short stacking energy: -327.089 Base-Backbone interact. energy: -1.464 local terms energy: -351.561101 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -102.435 Dist. restrs. and SS energy: -221.400 (S_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: 463 Temperature: 1.100000 Total energy: -1298.198700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.198700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.798700 (E_RNA) where: Base-Base interactions energy: -751.482 where: short stacking energy: -319.172 Base-Backbone interact. energy: -1.057 local terms energy: -324.259265 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -71.713 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -93.901 Dist. restrs. and SS energy: -221.400 (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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1285.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.748022 (E_RNA) where: Base-Base interactions energy: -728.371 where: short stacking energy: -329.093 Base-Backbone interact. energy: -0.735 local terms energy: -342.641605 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -93.831 Dist. restrs. and SS energy: -214.200 (S_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: 463 Temperature: 1.200000 Total energy: -1250.253036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.253036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.653036 (E_RNA) where: Base-Base interactions energy: -718.876 where: short stacking energy: -315.429 Base-Backbone interact. energy: -1.447 local terms energy: -310.330671 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1222.891778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.891778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.891778 (E_RNA) where: Base-Base interactions energy: -709.211 where: short stacking energy: -290.964 Base-Backbone interact. energy: -1.531 local terms energy: -296.150211 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -84.988 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1157.042924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.042924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.842924 (E_RNA) where: Base-Base interactions energy: -649.116 where: short stacking energy: -267.394 Base-Backbone interact. energy: 1.152 local terms energy: -294.878851 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1083.260658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.260658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.860658 (E_RNA) where: Base-Base interactions energy: -606.485 where: short stacking energy: -252.866 Base-Backbone interact. energy: -0.037 local terms energy: -273.338477 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: -203.400 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1429.469952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.069952 (E_RNA) where: Base-Base interactions energy: -838.162 where: short stacking energy: -352.884 Base-Backbone interact. energy: -4.097 local terms energy: -365.810690 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -108.598 Dist. restrs. and SS energy: -221.400 (S_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: -1393.039995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.039995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.639995 (E_RNA) where: Base-Base interactions energy: -806.521 where: short stacking energy: -362.548 Base-Backbone interact. energy: -2.529 local terms energy: -362.589484 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -115.335 Dist. restrs. and SS energy: -221.400 (S_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: 464 Temperature: 1.000000 Total energy: -1388.290702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.290702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.690702 (E_RNA) where: Base-Base interactions energy: -820.806 where: short stacking energy: -354.561 Base-Backbone interact. energy: -1.854 local terms energy: -346.030809 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -72.828 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -104.012 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1355.066354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.066354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.666354 (E_RNA) where: Base-Base interactions energy: -787.337 where: short stacking energy: -347.355 Base-Backbone interact. energy: -0.804 local terms energy: -345.525289 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -101.486 Dist. restrs. and SS energy: -221.400 (S_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: 464 Temperature: 1.100000 Total energy: -1298.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.354709 (E_RNA) where: Base-Base interactions energy: -742.688 where: short stacking energy: -317.364 Base-Backbone interact. energy: 1.111 local terms energy: -337.777644 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -53.333 tors. eta vs tors. theta energy: -101.758 Dist. restrs. and SS energy: -219.600 (S_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: 464 Temperature: 1.150000 Total energy: -1283.153693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.153693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.953693 (E_RNA) where: Base-Base interactions energy: -734.179 where: short stacking energy: -308.367 Base-Backbone interact. energy: -1.211 local terms energy: -324.563538 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: -223.200 (S_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: 464 Temperature: 1.200000 Total energy: -1241.710064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.710064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.910064 (E_RNA) where: Base-Base interactions energy: -722.164 where: short stacking energy: -301.798 Base-Backbone interact. energy: 1.094 local terms energy: -302.840472 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -91.648 Dist. restrs. and SS energy: -217.800 (S_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: 464 Temperature: 1.250000 Total energy: -1188.378705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.378705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.378705 (E_RNA) where: Base-Base interactions energy: -676.752 where: short stacking energy: -294.362 Base-Backbone interact. energy: -1.236 local terms energy: -294.390177 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -73.402 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1174.620625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.620625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.020625 (E_RNA) where: Base-Base interactions energy: -669.244 where: short stacking energy: -266.987 Base-Backbone interact. energy: -1.747 local terms energy: -284.029801 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: -219.600 (S_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: 464 Temperature: 1.350000 Total energy: -1076.289874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.289874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.689874 (E_RNA) where: Base-Base interactions energy: -613.095 where: short stacking energy: -264.228 Base-Backbone interact. energy: 2.820 local terms energy: -264.415015 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1433.203756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.203756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.803756 (E_RNA) where: Base-Base interactions energy: -856.601 where: short stacking energy: -375.416 Base-Backbone interact. energy: -2.202 local terms energy: -353.000301 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -113.097 Dist. restrs. and SS energy: -221.400 (S_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: 465 Temperature: 0.950000 Total energy: -1435.792354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.792354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.392354 (E_RNA) where: Base-Base interactions energy: -845.915 where: short stacking energy: -368.666 Base-Backbone interact. energy: -2.061 local terms energy: -366.415669 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -74.153 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: -221.400 (S_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: 465 Temperature: 1.000000 Total energy: -1394.141258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.141258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.941258 (E_RNA) where: Base-Base interactions energy: -816.371 where: short stacking energy: -351.793 Base-Backbone interact. energy: -1.559 local terms energy: -353.011917 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -108.928 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1340.797530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.797530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.597530 (E_RNA) where: Base-Base interactions energy: -782.907 where: short stacking energy: -326.117 Base-Backbone interact. energy: -3.098 local terms energy: -340.592008 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -67.794 flat angles C4'-P-C4' energy: -79.393 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -90.428 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1313.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.990590 (E_RNA) where: Base-Base interactions energy: -752.698 where: short stacking energy: -317.703 Base-Backbone interact. energy: -2.130 local terms energy: -337.162671 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -78.267 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -91.555 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1266.022547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.022547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.422547 (E_RNA) where: Base-Base interactions energy: -737.839 where: short stacking energy: -303.794 Base-Backbone interact. energy: -1.304 local terms energy: -307.279425 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: -219.600 (S_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: 465 Temperature: 1.200000 Total energy: -1236.351190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.351190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.151190 (E_RNA) where: Base-Base interactions energy: -705.892 where: short stacking energy: -306.258 Base-Backbone interact. energy: -1.738 local terms energy: -314.521444 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1214.691679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.691679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.891679 (E_RNA) where: Base-Base interactions energy: -695.271 where: short stacking energy: -283.684 Base-Backbone interact. energy: -2.519 local terms energy: -308.101088 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -79.973 Dist. restrs. and SS energy: -208.800 (S_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: 465 Temperature: 1.300000 Total energy: -1194.744686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.744686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.544686 (E_RNA) where: Base-Base interactions energy: -687.161 where: short stacking energy: -294.392 Base-Backbone interact. energy: 0.327 local terms energy: -293.711227 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1087.951807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.951807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.951807 (E_RNA) where: Base-Base interactions energy: -619.421 where: short stacking energy: -278.468 Base-Backbone interact. energy: 0.506 local terms energy: -262.036664 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -74.497 Dist. restrs. and SS energy: -207.000 (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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1441.388134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.388134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.588134 (E_RNA) where: Base-Base interactions energy: -873.598 where: short stacking energy: -366.618 Base-Backbone interact. energy: -1.505 local terms energy: -348.484206 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -104.101 Dist. restrs. and SS energy: -217.800 (S_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: 466 Temperature: 0.950000 Total energy: -1428.685902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.685902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.485902 (E_RNA) where: Base-Base interactions energy: -825.763 where: short stacking energy: -367.762 Base-Backbone interact. energy: -2.476 local terms energy: -386.247035 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -77.909 flat angles P-C4'-P energy: -59.555 tors. eta vs tors. theta energy: -112.294 Dist. restrs. and SS energy: -214.200 (S_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: 466 Temperature: 1.000000 Total energy: -1384.809790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.809790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.609790 (E_RNA) where: Base-Base interactions energy: -809.820 where: short stacking energy: -338.387 Base-Backbone interact. energy: -0.549 local terms energy: -351.239999 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -99.205 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1352.208282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.208282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.408282 (E_RNA) where: Base-Base interactions energy: -782.736 where: short stacking energy: -330.310 Base-Backbone interact. energy: 2.361 local terms energy: -354.033356 where: bonds (distance) C4'-P energy: -64.906 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -78.149 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -100.732 Dist. restrs. and SS energy: -217.800 (S_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: 466 Temperature: 1.100000 Total energy: -1310.926122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.926122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.726122 (E_RNA) where: Base-Base interactions energy: -769.119 where: short stacking energy: -312.605 Base-Backbone interact. energy: -0.557 local terms energy: -318.050779 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -92.119 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1251.676203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.676203 (E_RNA) where: Base-Base interactions energy: -731.522 where: short stacking energy: -294.646 Base-Backbone interact. energy: -1.137 local terms energy: -303.017300 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: -216.000 (S_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: 466 Temperature: 1.200000 Total energy: -1244.701211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.701211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.901211 (E_RNA) where: Base-Base interactions energy: -727.611 where: short stacking energy: -305.481 Base-Backbone interact. energy: 0.580 local terms energy: -299.869385 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: -217.800 (S_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: 466 Temperature: 1.250000 Total energy: -1207.014897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.014897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.814897 (E_RNA) where: Base-Base interactions energy: -687.878 where: short stacking energy: -281.715 Base-Backbone interact. energy: 0.804 local terms energy: -305.740223 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: -214.200 (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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1159.705956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.705956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.105956 (E_RNA) where: Base-Base interactions energy: -648.641 where: short stacking energy: -277.970 Base-Backbone interact. energy: 2.909 local terms energy: -303.374324 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -86.068 Dist. restrs. and SS energy: -210.600 (S_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: -1079.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.039465 (E_RNA) where: Base-Base interactions energy: -604.546 where: short stacking energy: -259.207 Base-Backbone interact. energy: -1.946 local terms energy: -271.547480 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: -201.600 (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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1442.459996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.459996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.259996 (E_RNA) where: Base-Base interactions energy: -853.415 where: short stacking energy: -358.911 Base-Backbone interact. energy: -3.297 local terms energy: -362.548169 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -100.385 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1414.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.654734 (E_RNA) where: Base-Base interactions energy: -822.284 where: short stacking energy: -358.418 Base-Backbone interact. energy: -2.226 local terms energy: -372.145533 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -79.160 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -104.659 Dist. restrs. and SS energy: -217.800 (S_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: 467 Temperature: 1.000000 Total energy: -1416.455773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.455773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.055773 (E_RNA) where: Base-Base interactions energy: -834.449 where: short stacking energy: -354.945 Base-Backbone interact. energy: -0.632 local terms energy: -359.974846 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -110.210 Dist. restrs. and SS energy: -221.400 (S_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: 467 Temperature: 1.050000 Total energy: -1379.562525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.562525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.362525 (E_RNA) where: Base-Base interactions energy: -806.095 where: short stacking energy: -342.067 Base-Backbone interact. energy: -3.457 local terms energy: -346.810413 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1298.413575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.413575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.813575 (E_RNA) where: Base-Base interactions energy: -766.217 where: short stacking energy: -314.224 Base-Backbone interact. energy: -1.874 local terms energy: -310.722558 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: -219.600 (S_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: 467 Temperature: 1.150000 Total energy: -1294.457661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.457661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.457661 (E_RNA) where: Base-Base interactions energy: -756.514 where: short stacking energy: -321.052 Base-Backbone interact. energy: -0.378 local terms energy: -321.565467 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: -216.000 (S_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: 467 Temperature: 1.200000 Total energy: -1252.061888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.061888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.461888 (E_RNA) where: Base-Base interactions energy: -708.428 where: short stacking energy: -306.436 Base-Backbone interact. energy: -1.940 local terms energy: -322.093865 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -91.272 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1192.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.169136 (E_RNA) where: Base-Base interactions energy: -689.852 where: short stacking energy: -280.115 Base-Backbone interact. energy: 3.080 local terms energy: -284.396409 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: -221.400 (S_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: 467 Temperature: 1.300000 Total energy: -1140.989807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.989807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.589807 (E_RNA) where: Base-Base interactions energy: -642.370 where: short stacking energy: -272.238 Base-Backbone interact. energy: -0.695 local terms energy: -276.524920 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: -221.400 (S_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: -1074.021246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.021246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.621246 (E_RNA) where: Base-Base interactions energy: -586.495 where: short stacking energy: -245.204 Base-Backbone interact. energy: 1.691 local terms energy: -285.816615 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: -203.400 (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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1437.838558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.838558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.638558 (E_RNA) where: Base-Base interactions energy: -851.045 where: short stacking energy: -352.866 Base-Backbone interact. energy: -1.148 local terms energy: -362.445544 where: bonds (distance) C4'-P energy: -69.272 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1415.470221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.470221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.070221 (E_RNA) where: Base-Base interactions energy: -828.300 where: short stacking energy: -355.588 Base-Backbone interact. energy: -2.548 local terms energy: -363.222819 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: -113.299 Dist. restrs. and SS energy: -221.400 (S_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: 468 Temperature: 1.000000 Total energy: -1406.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.968542 (E_RNA) where: Base-Base interactions energy: -829.776 where: short stacking energy: -367.486 Base-Backbone interact. energy: -0.937 local terms energy: -354.255421 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -75.079 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -105.221 Dist. restrs. and SS energy: -221.400 (S_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: 468 Temperature: 1.050000 Total energy: -1363.305203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.305203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.705203 (E_RNA) where: Base-Base interactions energy: -785.609 where: short stacking energy: -330.786 Base-Backbone interact. energy: -0.725 local terms energy: -357.371422 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -99.534 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1290.145478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.145478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.745478 (E_RNA) where: Base-Base interactions energy: -754.077 where: short stacking energy: -309.706 Base-Backbone interact. energy: -1.460 local terms energy: -322.208105 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: -212.400 (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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1261.215440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.215440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.015440 (E_RNA) where: Base-Base interactions energy: -726.656 where: short stacking energy: -316.608 Base-Backbone interact. energy: -2.249 local terms energy: -309.109598 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -90.167 Dist. restrs. and SS energy: -223.200 (S_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: 468 Temperature: 1.200000 Total energy: -1234.171066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.171066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.971066 (E_RNA) where: Base-Base interactions energy: -692.305 where: short stacking energy: -298.072 Base-Backbone interact. energy: -0.495 local terms energy: -318.171237 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -85.316 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1198.525773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.525773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.525773 (E_RNA) where: Base-Base interactions energy: -702.340 where: short stacking energy: -291.331 Base-Backbone interact. energy: -2.010 local terms energy: -278.176700 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1154.877443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.877443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.877443 (E_RNA) where: Base-Base interactions energy: -666.081 where: short stacking energy: -263.556 Base-Backbone interact. energy: 3.497 local terms energy: -276.293173 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -70.080 Dist. restrs. and SS energy: -216.000 (S_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: -1089.590561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.590561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.990561 (E_RNA) where: Base-Base interactions energy: -628.489 where: short stacking energy: -247.869 Base-Backbone interact. energy: -2.543 local terms energy: -256.958544 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: -201.600 (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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1438.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.263722 (E_RNA) where: Base-Base interactions energy: -852.249 where: short stacking energy: -346.969 Base-Backbone interact. energy: -3.316 local terms energy: -359.698742 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -105.725 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1424.428970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.228970 (E_RNA) where: Base-Base interactions energy: -832.634 where: short stacking energy: -361.606 Base-Backbone interact. energy: -1.243 local terms energy: -367.352471 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -112.004 Dist. restrs. and SS energy: -223.200 (S_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: 469 Temperature: 1.000000 Total energy: -1408.167380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.167380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.767380 (E_RNA) where: Base-Base interactions energy: -840.642 where: short stacking energy: -372.356 Base-Backbone interact. energy: -1.816 local terms energy: -344.309134 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -108.586 Dist. restrs. and SS energy: -221.400 (S_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: 469 Temperature: 1.050000 Total energy: -1368.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.586374 (E_RNA) where: Base-Base interactions energy: -800.692 where: short stacking energy: -357.573 Base-Backbone interact. energy: 1.958 local terms energy: -349.852455 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -70.577 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -104.126 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1298.032716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.032716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.832716 (E_RNA) where: Base-Base interactions energy: -752.498 where: short stacking energy: -326.445 Base-Backbone interact. energy: -1.561 local terms energy: -320.773492 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: -223.200 (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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1293.537893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.537893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.937893 (E_RNA) where: Base-Base interactions energy: -774.191 where: short stacking energy: -326.359 Base-Backbone interact. energy: -1.434 local terms energy: -298.312691 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -88.391 Dist. restrs. and SS energy: -219.600 (S_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: 469 Temperature: 1.200000 Total energy: -1260.619534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.619534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.019534 (E_RNA) where: Base-Base interactions energy: -732.680 where: short stacking energy: -328.408 Base-Backbone interact. energy: -1.020 local terms energy: -307.318905 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -91.389 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1206.786940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.786940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.786940 (E_RNA) where: Base-Base interactions energy: -704.741 where: short stacking energy: -296.313 Base-Backbone interact. energy: -2.121 local terms energy: -283.925164 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1143.255609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.255609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.055609 (E_RNA) where: Base-Base interactions energy: -655.279 where: short stacking energy: -268.021 Base-Backbone interact. energy: 0.220 local terms energy: -273.996208 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1114.150589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.150589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.150589 (E_RNA) where: Base-Base interactions energy: -613.049 where: short stacking energy: -255.558 Base-Backbone interact. energy: -1.096 local terms energy: -284.005339 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -82.432 Dist. restrs. and SS energy: -216.000 (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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1447.680966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.680966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.880966 (E_RNA) where: Base-Base interactions energy: -850.681 where: short stacking energy: -378.185 Base-Backbone interact. energy: -3.690 local terms energy: -375.510035 where: bonds (distance) C4'-P energy: -65.178 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -75.181 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -112.325 Dist. restrs. and SS energy: -217.800 (S_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: 470 Temperature: 0.950000 Total energy: -1399.663806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.663806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.863806 (E_RNA) where: Base-Base interactions energy: -820.196 where: short stacking energy: -348.627 Base-Backbone interact. energy: -1.922 local terms energy: -359.745653 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -101.139 Dist. restrs. and SS energy: -217.800 (S_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: 470 Temperature: 1.000000 Total energy: -1382.399121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.399121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.999121 (E_RNA) where: Base-Base interactions energy: -810.139 where: short stacking energy: -350.490 Base-Backbone interact. energy: -1.305 local terms energy: -349.554988 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -104.275 Dist. restrs. and SS energy: -221.400 (S_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: 470 Temperature: 1.050000 Total energy: -1365.557081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.557081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.957081 (E_RNA) where: Base-Base interactions energy: -779.850 where: short stacking energy: -324.744 Base-Backbone interact. energy: -1.951 local terms energy: -364.155405 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -78.676 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -103.931 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1276.065314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.065314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.265314 (E_RNA) where: Base-Base interactions energy: -747.751 where: short stacking energy: -312.526 Base-Backbone interact. energy: 0.139 local terms energy: -310.652939 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: -217.800 (S_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: 470 Temperature: 1.150000 Total energy: -1275.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.058824 (E_RNA) where: Base-Base interactions energy: -756.135 where: short stacking energy: -320.371 Base-Backbone interact. energy: -2.539 local terms energy: -295.384769 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -84.874 Dist. restrs. and SS energy: -221.400 (S_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: 470 Temperature: 1.200000 Total energy: -1248.255353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.255353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.655353 (E_RNA) where: Base-Base interactions energy: -721.961 where: short stacking energy: -305.567 Base-Backbone interact. energy: -2.099 local terms energy: -304.595528 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -82.400 Dist. restrs. and SS energy: -219.600 (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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1184.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.746379 (E_RNA) where: Base-Base interactions energy: -677.717 where: short stacking energy: -271.752 Base-Backbone interact. energy: -1.631 local terms energy: -287.398305 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: -217.800 (S_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: 470 Temperature: 1.300000 Total energy: -1130.405735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.405735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.005735 (E_RNA) where: Base-Base interactions energy: -628.268 where: short stacking energy: -265.810 Base-Backbone interact. energy: 2.784 local terms energy: -283.522092 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -221.400 (S_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: -1129.060472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.060472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.260472 (E_RNA) where: Base-Base interactions energy: -647.523 where: short stacking energy: -271.109 Base-Backbone interact. energy: -0.454 local terms energy: -263.282725 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: -217.800 (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: 471 Temperature: 0.900000 Total energy: -1464.138754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.138754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.738754 (E_RNA) where: Base-Base interactions energy: -849.503 where: short stacking energy: -379.066 Base-Backbone interact. energy: -2.812 local terms energy: -390.423712 where: bonds (distance) C4'-P energy: -73.105 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -117.320 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1402.390504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.390504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.790504 (E_RNA) where: Base-Base interactions energy: -820.510 where: short stacking energy: -352.850 Base-Backbone interact. energy: -1.155 local terms energy: -361.125073 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -107.552 Dist. restrs. and SS energy: -219.600 (S_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: 471 Temperature: 1.000000 Total energy: -1378.293242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.293242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.893242 (E_RNA) where: Base-Base interactions energy: -808.935 where: short stacking energy: -324.862 Base-Backbone interact. energy: -2.074 local terms energy: -345.884902 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: -221.400 (S_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: 471 Temperature: 1.050000 Total energy: -1370.346899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.346899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.946899 (E_RNA) where: Base-Base interactions energy: -803.705 where: short stacking energy: -348.109 Base-Backbone interact. energy: -0.641 local terms energy: -344.600500 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -102.447 Dist. restrs. and SS energy: -221.400 (S_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: -1282.685262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.685262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.085262 (E_RNA) where: Base-Base interactions energy: -738.728 where: short stacking energy: -323.787 Base-Backbone interact. energy: -2.076 local terms energy: -322.281128 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -97.378 Dist. restrs. and SS energy: -219.600 (S_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: 471 Temperature: 1.150000 Total energy: -1240.394621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.394621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.994621 (E_RNA) where: Base-Base interactions energy: -740.172 where: short stacking energy: -299.716 Base-Backbone interact. energy: -1.431 local terms energy: -277.391847 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: -221.400 (S_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: 471 Temperature: 1.200000 Total energy: -1214.943021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.943021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.143021 (E_RNA) where: Base-Base interactions energy: -697.664 where: short stacking energy: -295.947 Base-Backbone interact. energy: 3.457 local terms energy: -302.935879 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -87.589 Dist. restrs. and SS energy: -217.800 (S_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: 471 Temperature: 1.250000 Total energy: -1189.305039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.705039 (E_RNA) where: Base-Base interactions energy: -666.656 where: short stacking energy: -266.392 Base-Backbone interact. energy: -0.659 local terms energy: -302.390129 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: -219.600 (S_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: 471 Temperature: 1.300000 Total energy: -1151.193344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.193344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.593344 (E_RNA) where: Base-Base interactions energy: -651.419 where: short stacking energy: -272.021 Base-Backbone interact. energy: -2.360 local terms energy: -286.814785 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: -210.600 (S_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: -1164.149979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.149979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.549979 (E_RNA) where: Base-Base interactions energy: -689.375 where: short stacking energy: -288.766 Base-Backbone interact. energy: 4.676 local terms energy: -268.850665 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1445.329091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.329091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.129091 (E_RNA) where: Base-Base interactions energy: -828.607 where: short stacking energy: -364.797 Base-Backbone interact. energy: -3.742 local terms energy: -389.780256 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -73.513 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -113.285 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1420.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.458950 (E_RNA) where: Base-Base interactions energy: -824.267 where: short stacking energy: -370.089 Base-Backbone interact. energy: -2.414 local terms energy: -370.777371 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -109.635 Dist. restrs. and SS energy: -223.200 (S_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: 472 Temperature: 1.000000 Total energy: -1369.250283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.250283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.650283 (E_RNA) where: Base-Base interactions energy: -803.358 where: short stacking energy: -336.443 Base-Backbone interact. energy: -1.177 local terms energy: -345.115077 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -93.772 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1327.386596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.386596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.186596 (E_RNA) where: Base-Base interactions energy: -755.367 where: short stacking energy: -333.205 Base-Backbone interact. energy: -1.547 local terms energy: -347.272529 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -104.779 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1265.238329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.238329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.438329 (E_RNA) where: Base-Base interactions energy: -726.208 where: short stacking energy: -297.490 Base-Backbone interact. energy: 0.805 local terms energy: -322.035528 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: -217.800 (S_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: -1281.802786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.802786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.802786 (E_RNA) where: Base-Base interactions energy: -736.866 where: short stacking energy: -326.715 Base-Backbone interact. energy: -1.400 local terms energy: -327.536521 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -97.914 Dist. restrs. and SS energy: -216.000 (S_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: 472 Temperature: 1.200000 Total energy: -1189.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.501854 (E_RNA) where: Base-Base interactions energy: -656.797 where: short stacking energy: -275.849 Base-Backbone interact. energy: -2.830 local terms energy: -309.875143 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -72.166 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1182.479914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.479914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.679914 (E_RNA) where: Base-Base interactions energy: -692.501 where: short stacking energy: -300.206 Base-Backbone interact. energy: -0.459 local terms energy: -271.719538 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: -217.800 (S_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: 472 Temperature: 1.300000 Total energy: -1201.360784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.360784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.960784 (E_RNA) where: Base-Base interactions energy: -685.605 where: short stacking energy: -294.160 Base-Backbone interact. energy: -0.752 local terms energy: -293.603174 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1140.775644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.775644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.175644 (E_RNA) where: Base-Base interactions energy: -655.659 where: short stacking energy: -247.273 Base-Backbone interact. energy: -0.615 local terms energy: -273.901189 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1435.503347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.303347 (E_RNA) where: Base-Base interactions energy: -844.679 where: short stacking energy: -358.711 Base-Backbone interact. energy: -2.322 local terms energy: -365.302287 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -106.637 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1425.834866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.634866 (E_RNA) where: Base-Base interactions energy: -834.620 where: short stacking energy: -357.621 Base-Backbone interact. energy: -0.853 local terms energy: -367.161874 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -72.904 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -108.535 Dist. restrs. and SS energy: -223.200 (S_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: 473 Temperature: 1.000000 Total energy: -1366.549108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.549108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.149108 (E_RNA) where: Base-Base interactions energy: -807.448 where: short stacking energy: -339.122 Base-Backbone interact. energy: 0.288 local terms energy: -337.988249 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -98.521 Dist. restrs. and SS energy: -221.400 (S_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: 473 Temperature: 1.050000 Total energy: -1303.954798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.954798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.754798 (E_RNA) where: Base-Base interactions energy: -751.197 where: short stacking energy: -328.000 Base-Backbone interact. energy: -0.775 local terms energy: -328.782130 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -96.611 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1303.238520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.238520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.238520 (E_RNA) where: Base-Base interactions energy: -777.535 where: short stacking energy: -331.396 Base-Backbone interact. energy: -0.809 local terms energy: -308.894897 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -96.709 Dist. restrs. and SS energy: -216.000 (S_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: 473 Temperature: 1.150000 Total energy: -1290.104979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.104979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.704979 (E_RNA) where: Base-Base interactions energy: -743.780 where: short stacking energy: -330.210 Base-Backbone interact. energy: -2.365 local terms energy: -322.560801 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -98.230 Dist. restrs. and SS energy: -221.400 (S_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: 473 Temperature: 1.200000 Total energy: -1218.569385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.569385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.169385 (E_RNA) where: Base-Base interactions energy: -687.502 where: short stacking energy: -286.802 Base-Backbone interact. energy: -2.956 local terms energy: -306.711249 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -77.247 Dist. restrs. and SS energy: -221.400 (S_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: 473 Temperature: 1.250000 Total energy: -1191.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.330290 (E_RNA) where: Base-Base interactions energy: -680.135 where: short stacking energy: -272.249 Base-Backbone interact. energy: 0.099 local terms energy: -293.294589 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: -217.800 (S_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: 473 Temperature: 1.300000 Total energy: -1182.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.564212 (E_RNA) where: Base-Base interactions energy: -676.756 where: short stacking energy: -284.894 Base-Backbone interact. energy: -1.446 local terms energy: -284.361708 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -91.694 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1073.574153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.574153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.174153 (E_RNA) where: Base-Base interactions energy: -610.785 where: short stacking energy: -237.944 Base-Backbone interact. energy: 2.164 local terms energy: -261.553373 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: -203.400 (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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1429.378380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.378380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.978380 (E_RNA) where: Base-Base interactions energy: -845.562 where: short stacking energy: -355.851 Base-Backbone interact. energy: -2.213 local terms energy: -360.203565 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -104.449 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1413.783324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.783324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.583324 (E_RNA) where: Base-Base interactions energy: -821.727 where: short stacking energy: -357.703 Base-Backbone interact. energy: -0.937 local terms energy: -367.918848 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -111.567 Dist. restrs. and SS energy: -223.200 (S_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: 474 Temperature: 1.000000 Total energy: -1381.216413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.216413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.616413 (E_RNA) where: Base-Base interactions energy: -799.701 where: short stacking energy: -330.175 Base-Backbone interact. energy: 0.202 local terms energy: -362.116942 where: bonds (distance) C4'-P energy: -67.050 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -97.857 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1309.998038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.998038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.398038 (E_RNA) where: Base-Base interactions energy: -767.546 where: short stacking energy: -315.719 Base-Backbone interact. energy: 6.726 local terms energy: -329.577463 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -85.163 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1323.656228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.656228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.856228 (E_RNA) where: Base-Base interactions energy: -777.089 where: short stacking energy: -341.858 Base-Backbone interact. energy: 0.093 local terms energy: -328.860607 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -99.036 Dist. restrs. and SS energy: -217.800 (S_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: 474 Temperature: 1.150000 Total energy: -1296.917483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.917483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.117483 (E_RNA) where: Base-Base interactions energy: -739.790 where: short stacking energy: -315.940 Base-Backbone interact. energy: -3.337 local terms energy: -335.990535 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -93.383 Dist. restrs. and SS energy: -217.800 (S_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: 474 Temperature: 1.200000 Total energy: -1221.111087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.111087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.711087 (E_RNA) where: Base-Base interactions energy: -702.434 where: short stacking energy: -290.217 Base-Backbone interact. energy: -0.959 local terms energy: -296.318080 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: -221.400 (S_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: 474 Temperature: 1.250000 Total energy: -1201.429388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.429388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.429388 (E_RNA) where: Base-Base interactions energy: -684.817 where: short stacking energy: -294.945 Base-Backbone interact. energy: -2.062 local terms energy: -298.550329 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -73.267 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1175.198606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.198606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.398606 (E_RNA) where: Base-Base interactions energy: -669.617 where: short stacking energy: -281.544 Base-Backbone interact. energy: -1.384 local terms energy: -286.397610 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1072.905824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.905824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.305824 (E_RNA) where: Base-Base interactions energy: -606.777 where: short stacking energy: -240.770 Base-Backbone interact. energy: 1.064 local terms energy: -265.592879 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: -201.600 (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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1451.634422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.634422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.034422 (E_RNA) where: Base-Base interactions energy: -863.484 where: short stacking energy: -362.318 Base-Backbone interact. energy: -1.421 local terms energy: -367.129069 where: bonds (distance) C4'-P energy: -72.026 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -104.658 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1411.770813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.770813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.970813 (E_RNA) where: Base-Base interactions energy: -828.006 where: short stacking energy: -360.028 Base-Backbone interact. energy: -1.358 local terms energy: -364.606917 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -68.618 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -104.764 Dist. restrs. and SS energy: -217.800 (S_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: 475 Temperature: 1.000000 Total energy: -1369.886161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.886161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.486161 (E_RNA) where: Base-Base interactions energy: -805.364 where: short stacking energy: -338.470 Base-Backbone interact. energy: -1.890 local terms energy: -341.231428 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -96.311 Dist. restrs. and SS energy: -221.400 (S_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: 475 Temperature: 1.050000 Total energy: -1325.001943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.001943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.001943 (E_RNA) where: Base-Base interactions energy: -770.694 where: short stacking energy: -330.449 Base-Backbone interact. energy: -0.695 local terms energy: -337.612405 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -99.815 Dist. restrs. and SS energy: -216.000 (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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1335.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.724019 (E_RNA) where: Base-Base interactions energy: -762.835 where: short stacking energy: -329.641 Base-Backbone interact. energy: -1.282 local terms energy: -353.607278 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -55.300 tors. eta vs tors. theta energy: -100.475 Dist. restrs. and SS energy: -217.800 (S_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: 475 Temperature: 1.150000 Total energy: -1278.752827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.752827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.152827 (E_RNA) where: Base-Base interactions energy: -749.848 where: short stacking energy: -322.373 Base-Backbone interact. energy: -1.616 local terms energy: -307.688514 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -96.368 Dist. restrs. and SS energy: -219.600 (S_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: 475 Temperature: 1.200000 Total energy: -1250.433251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.433251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.233251 (E_RNA) where: Base-Base interactions energy: -713.679 where: short stacking energy: -299.054 Base-Backbone interact. energy: -1.674 local terms energy: -311.880359 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -71.046 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: -223.200 (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: 475 Temperature: 1.250000 Total energy: -1201.865916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.865916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.865916 (E_RNA) where: Base-Base interactions energy: -693.432 where: short stacking energy: -270.163 Base-Backbone interact. energy: 0.599 local terms energy: -293.033638 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: -216.000 (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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1178.928055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.928055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.728055 (E_RNA) where: Base-Base interactions energy: -672.282 where: short stacking energy: -260.568 Base-Backbone interact. energy: -1.788 local terms energy: -290.658094 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1068.040468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.040468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.240468 (E_RNA) where: Base-Base interactions energy: -599.470 where: short stacking energy: -266.022 Base-Backbone interact. energy: 0.194 local terms energy: -268.964374 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: -199.800 (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: 476 Temperature: 0.900000 Total energy: -1447.275572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.275572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.675572 (E_RNA) where: Base-Base interactions energy: -854.267 where: short stacking energy: -370.494 Base-Backbone interact. energy: -3.730 local terms energy: -369.678124 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -81.068 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -108.760 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1400.252828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.252828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.852828 (E_RNA) where: Base-Base interactions energy: -822.618 where: short stacking energy: -364.657 Base-Backbone interact. energy: -0.945 local terms energy: -355.289697 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -108.944 Dist. restrs. and SS energy: -221.400 (S_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: 476 Temperature: 1.000000 Total energy: -1374.858469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.858469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.658469 (E_RNA) where: Base-Base interactions energy: -817.570 where: short stacking energy: -346.182 Base-Backbone interact. energy: -1.522 local terms energy: -341.566383 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -98.459 Dist. restrs. and SS energy: -214.200 (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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1350.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.273661 (E_RNA) where: Base-Base interactions energy: -776.377 where: short stacking energy: -323.996 Base-Backbone interact. energy: -0.575 local terms energy: -352.322024 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -103.379 Dist. restrs. and SS energy: -221.400 (S_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: -1315.877223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.877223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.277223 (E_RNA) where: Base-Base interactions energy: -777.497 where: short stacking energy: -320.790 Base-Backbone interact. energy: -0.668 local terms energy: -318.112688 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -95.792 Dist. restrs. and SS energy: -219.600 (S_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: 476 Temperature: 1.150000 Total energy: -1285.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.626288 (E_RNA) where: Base-Base interactions energy: -742.612 where: short stacking energy: -315.144 Base-Backbone interact. energy: -0.913 local terms energy: -322.101924 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: -219.600 (S_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: 476 Temperature: 1.200000 Total energy: -1230.304804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.304804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.904804 (E_RNA) where: Base-Base interactions energy: -693.456 where: short stacking energy: -294.519 Base-Backbone interact. energy: -0.573 local terms energy: -314.875159 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: -221.400 (S_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: 476 Temperature: 1.250000 Total energy: -1192.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.306637 (E_RNA) where: Base-Base interactions energy: -688.784 where: short stacking energy: -278.100 Base-Backbone interact. energy: -1.165 local terms energy: -283.358385 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -76.408 Dist. restrs. and SS energy: -219.600 (S_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: 476 Temperature: 1.300000 Total energy: -1163.164702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.164702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.164702 (E_RNA) where: Base-Base interactions energy: -662.387 where: short stacking energy: -278.605 Base-Backbone interact. energy: -1.721 local terms energy: -283.056315 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -79.463 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1051.522667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.522667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.122667 (E_RNA) where: Base-Base interactions energy: -569.406 where: short stacking energy: -238.856 Base-Backbone interact. energy: -1.729 local terms energy: -285.987950 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: -194.400 (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: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1452.457394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.457394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.857394 (E_RNA) where: Base-Base interactions energy: -857.138 where: short stacking energy: -371.532 Base-Backbone interact. energy: -1.604 local terms energy: -374.115958 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -111.126 Dist. restrs. and SS energy: -219.600 (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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1385.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.409367 (E_RNA) where: Base-Base interactions energy: -820.113 where: short stacking energy: -349.207 Base-Backbone interact. energy: -2.297 local terms energy: -341.999581 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -93.519 Dist. restrs. and SS energy: -221.400 (S_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: 477 Temperature: 1.000000 Total energy: -1373.036288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.036288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.636288 (E_RNA) where: Base-Base interactions energy: -774.143 where: short stacking energy: -326.245 Base-Backbone interact. energy: 0.065 local terms energy: -377.558751 where: bonds (distance) C4'-P energy: -70.712 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -74.106 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -99.721 Dist. restrs. and SS energy: -221.400 (S_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: 477 Temperature: 1.050000 Total energy: -1352.401004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.401004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.001004 (E_RNA) where: Base-Base interactions energy: -783.981 where: short stacking energy: -334.781 Base-Backbone interact. energy: -0.509 local terms energy: -346.511224 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -52.926 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: -221.400 (S_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: -1298.215056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.215056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.615056 (E_RNA) where: Base-Base interactions energy: -772.903 where: short stacking energy: -321.234 Base-Backbone interact. energy: 0.435 local terms energy: -306.147242 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -89.004 Dist. restrs. and SS energy: -219.600 (S_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: 477 Temperature: 1.150000 Total energy: -1256.635375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.635375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.235375 (E_RNA) where: Base-Base interactions energy: -719.186 where: short stacking energy: -310.447 Base-Backbone interact. energy: -1.643 local terms energy: -314.406802 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -94.556 Dist. restrs. and SS energy: -221.400 (S_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: 477 Temperature: 1.200000 Total energy: -1232.158813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.158813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.758813 (E_RNA) where: Base-Base interactions energy: -693.578 where: short stacking energy: -293.767 Base-Backbone interact. energy: -1.091 local terms energy: -316.090510 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: -221.400 (S_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: 477 Temperature: 1.250000 Total energy: -1176.417760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.417760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.617760 (E_RNA) where: Base-Base interactions energy: -655.743 where: short stacking energy: -261.279 Base-Backbone interact. energy: 0.684 local terms energy: -303.558634 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: -217.800 (S_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: 477 Temperature: 1.300000 Total energy: -1143.169914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.169914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.769914 (E_RNA) where: Base-Base interactions energy: -659.007 where: short stacking energy: -254.924 Base-Backbone interact. energy: -1.733 local terms energy: -261.030067 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1082.366245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.366245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.366245 (E_RNA) where: Base-Base interactions energy: -598.921 where: short stacking energy: -257.028 Base-Backbone interact. energy: 1.137 local terms energy: -286.582556 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1447.216224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.216224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.816224 (E_RNA) where: Base-Base interactions energy: -844.366 where: short stacking energy: -355.366 Base-Backbone interact. energy: -3.087 local terms energy: -378.363212 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -105.133 Dist. restrs. and SS energy: -221.400 (S_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: 478 Temperature: 0.950000 Total energy: -1394.362965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.362965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.962965 (E_RNA) where: Base-Base interactions energy: -831.556 where: short stacking energy: -353.023 Base-Backbone interact. energy: 0.723 local terms energy: -342.129170 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -96.674 Dist. restrs. and SS energy: -221.400 (S_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: -1389.793815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.793815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.393815 (E_RNA) where: Base-Base interactions energy: -809.867 where: short stacking energy: -343.155 Base-Backbone interact. energy: -1.185 local terms energy: -357.341515 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -75.498 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -100.889 Dist. restrs. and SS energy: -221.400 (S_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: 478 Temperature: 1.050000 Total energy: -1347.987294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.987294 (E_RNA) where: Base-Base interactions energy: -791.505 where: short stacking energy: -333.620 Base-Backbone interact. energy: -1.118 local terms energy: -339.364866 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: -216.000 (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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1304.581824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.581824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.381824 (E_RNA) where: Base-Base interactions energy: -747.953 where: short stacking energy: -333.380 Base-Backbone interact. energy: 0.025 local terms energy: -333.453935 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -97.423 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1255.605319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.605319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.005319 (E_RNA) where: Base-Base interactions energy: -722.535 where: short stacking energy: -295.133 Base-Backbone interact. energy: -1.239 local terms energy: -312.230530 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -90.561 Dist. restrs. and SS energy: -219.600 (S_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: 478 Temperature: 1.200000 Total energy: -1282.613111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.613111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.213111 (E_RNA) where: Base-Base interactions energy: -731.031 where: short stacking energy: -309.408 Base-Backbone interact. energy: -0.301 local terms energy: -329.881276 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -97.340 Dist. restrs. and SS energy: -221.400 (S_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: 478 Temperature: 1.250000 Total energy: -1182.239511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.239511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.639511 (E_RNA) where: Base-Base interactions energy: -650.690 where: short stacking energy: -280.020 Base-Backbone interact. energy: -0.634 local terms energy: -311.315464 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: -219.600 (S_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: 478 Temperature: 1.300000 Total energy: -1126.212065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.212065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.812065 (E_RNA) where: Base-Base interactions energy: -605.005 where: short stacking energy: -262.612 Base-Backbone interact. energy: -1.580 local terms energy: -307.227195 where: bonds (distance) C4'-P energy: -68.176 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1086.521433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.921433 (E_RNA) where: Base-Base interactions energy: -602.976 where: short stacking energy: -242.726 Base-Backbone interact. energy: -2.643 local terms energy: -270.303337 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: -210.600 (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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1438.661395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.661395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.261395 (E_RNA) where: Base-Base interactions energy: -840.144 where: short stacking energy: -359.592 Base-Backbone interact. energy: -1.135 local terms energy: -375.981756 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -79.931 flat angles P-C4'-P energy: -60.010 tors. eta vs tors. theta energy: -111.928 Dist. restrs. and SS energy: -221.400 (S_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: 479 Temperature: 0.950000 Total energy: -1390.220679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.020679 (E_RNA) where: Base-Base interactions energy: -821.448 where: short stacking energy: -347.702 Base-Backbone interact. energy: -2.425 local terms energy: -343.147907 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -78.512 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -99.813 Dist. restrs. and SS energy: -223.200 (S_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: 479 Temperature: 1.000000 Total energy: -1381.922957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.922957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.322957 (E_RNA) where: Base-Base interactions energy: -817.524 where: short stacking energy: -348.671 Base-Backbone interact. energy: -2.167 local terms energy: -342.632348 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -102.583 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1356.056810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.056810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.656810 (E_RNA) where: Base-Base interactions energy: -783.804 where: short stacking energy: -336.408 Base-Backbone interact. energy: -2.344 local terms energy: -348.509121 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -97.576 Dist. restrs. and SS energy: -221.400 (S_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: 479 Temperature: 1.100000 Total energy: -1314.852552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.652552 (E_RNA) where: Base-Base interactions energy: -763.752 where: short stacking energy: -326.043 Base-Backbone interact. energy: -1.151 local terms energy: -326.749770 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -95.711 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1273.998307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.998307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.198307 (E_RNA) where: Base-Base interactions energy: -746.642 where: short stacking energy: -313.392 Base-Backbone interact. energy: 2.178 local terms energy: -311.734476 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -75.545 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -88.040 Dist. restrs. and SS energy: -217.800 (S_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: 479 Temperature: 1.200000 Total energy: -1273.431873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.431873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.031873 (E_RNA) where: Base-Base interactions energy: -729.108 where: short stacking energy: -300.374 Base-Backbone interact. energy: -1.409 local terms energy: -321.514585 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: -221.400 (S_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: 479 Temperature: 1.250000 Total energy: -1187.867735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.867735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.667735 (E_RNA) where: Base-Base interactions energy: -676.349 where: short stacking energy: -275.212 Base-Backbone interact. energy: -0.206 local terms energy: -297.113005 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: -214.200 (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: 479 Temperature: 1.300000 Total energy: -1147.284706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.284706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.884706 (E_RNA) where: Base-Base interactions energy: -660.396 where: short stacking energy: -274.409 Base-Backbone interact. energy: 0.582 local terms energy: -266.071236 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1121.995694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.995694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.595694 (E_RNA) where: Base-Base interactions energy: -644.621 where: short stacking energy: -268.873 Base-Backbone interact. energy: -1.824 local terms energy: -263.151190 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: -212.400 (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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1447.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.664410 (E_RNA) where: Base-Base interactions energy: -843.629 where: short stacking energy: -375.718 Base-Backbone interact. energy: -1.110 local terms energy: -380.925161 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -77.434 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -122.619 Dist. restrs. and SS energy: -221.400 (S_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: 480 Temperature: 0.950000 Total energy: -1395.744880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.344880 (E_RNA) where: Base-Base interactions energy: -827.880 where: short stacking energy: -361.696 Base-Backbone interact. energy: -2.970 local terms energy: -343.495537 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -78.933 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -99.836 Dist. restrs. and SS energy: -221.400 (S_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: 480 Temperature: 1.000000 Total energy: -1371.903133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.903133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.503133 (E_RNA) where: Base-Base interactions energy: -785.051 where: short stacking energy: -340.579 Base-Backbone interact. energy: -1.721 local terms energy: -363.731781 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -103.689 Dist. restrs. and SS energy: -221.400 (S_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: 480 Temperature: 1.050000 Total energy: -1332.856909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.856909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.256909 (E_RNA) where: Base-Base interactions energy: -776.321 where: short stacking energy: -335.002 Base-Backbone interact. energy: -1.500 local terms energy: -335.435745 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -100.609 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1321.423636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.423636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.423636 (E_RNA) where: Base-Base interactions energy: -770.648 where: short stacking energy: -338.987 Base-Backbone interact. energy: -1.801 local terms energy: -332.974278 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -99.719 Dist. restrs. and SS energy: -216.000 (S_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: -1272.757924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.757924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.757924 (E_RNA) where: Base-Base interactions energy: -759.014 where: short stacking energy: -316.743 Base-Backbone interact. energy: -0.630 local terms energy: -297.114872 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -91.583 Dist. restrs. and SS energy: -216.000 (S_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: 480 Temperature: 1.200000 Total energy: -1238.444972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.444972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.044972 (E_RNA) where: Base-Base interactions energy: -711.696 where: short stacking energy: -288.754 Base-Backbone interact. energy: -1.451 local terms energy: -303.897214 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: -221.400 (S_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: 480 Temperature: 1.250000 Total energy: -1177.371808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.371808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.971808 (E_RNA) where: Base-Base interactions energy: -679.288 where: short stacking energy: -295.866 Base-Backbone interact. energy: 0.749 local terms energy: -277.433034 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -80.674 Dist. restrs. and SS energy: -221.400 (S_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: 480 Temperature: 1.300000 Total energy: -1119.004815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.004815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.804815 (E_RNA) where: Base-Base interactions energy: -619.746 where: short stacking energy: -256.359 Base-Backbone interact. energy: 2.761 local terms energy: -287.819821 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1105.666924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.666924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.066924 (E_RNA) where: Base-Base interactions energy: -629.058 where: short stacking energy: -253.054 Base-Backbone interact. energy: -0.904 local terms energy: -256.105203 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1446.725882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.725882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.325882 (E_RNA) where: Base-Base interactions energy: -847.255 where: short stacking energy: -364.819 Base-Backbone interact. energy: -2.613 local terms energy: -375.458541 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -114.470 Dist. restrs. and SS energy: -221.400 (S_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: 481 Temperature: 0.950000 Total energy: -1376.228964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.228964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.028964 (E_RNA) where: Base-Base interactions energy: -801.075 where: short stacking energy: -340.559 Base-Backbone interact. energy: 0.261 local terms energy: -352.214638 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -97.464 Dist. restrs. and SS energy: -223.200 (S_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: 481 Temperature: 1.000000 Total energy: -1386.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.612439 (E_RNA) where: Base-Base interactions energy: -816.457 where: short stacking energy: -351.358 Base-Backbone interact. energy: -1.513 local terms energy: -345.642403 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -101.368 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1363.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.570648 (E_RNA) where: Base-Base interactions energy: -785.062 where: short stacking energy: -347.622 Base-Backbone interact. energy: -2.879 local terms energy: -352.629670 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -105.495 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1321.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.156064 (E_RNA) where: Base-Base interactions energy: -787.997 where: short stacking energy: -341.791 Base-Backbone interact. energy: -1.182 local terms energy: -314.976983 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -99.846 Dist. restrs. and SS energy: -217.800 (S_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: 481 Temperature: 1.150000 Total energy: -1264.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.860945 (E_RNA) where: Base-Base interactions energy: -736.971 where: short stacking energy: -294.234 Base-Backbone interact. energy: -3.042 local terms energy: -304.847687 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: -219.600 (S_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: 481 Temperature: 1.200000 Total energy: -1278.499915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.499915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.299915 (E_RNA) where: Base-Base interactions energy: -735.217 where: short stacking energy: -320.802 Base-Backbone interact. energy: -0.724 local terms energy: -328.358312 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -100.221 Dist. restrs. and SS energy: -214.200 (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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1172.307433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.307433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.907433 (E_RNA) where: Base-Base interactions energy: -669.444 where: short stacking energy: -271.665 Base-Backbone interact. energy: -0.985 local terms energy: -280.478728 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: -221.400 (S_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: 481 Temperature: 1.300000 Total energy: -1120.254791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.254791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.054791 (E_RNA) where: Base-Base interactions energy: -637.305 where: short stacking energy: -283.085 Base-Backbone interact. energy: -1.069 local terms energy: -267.680776 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: -214.200 (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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1118.148596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.148596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.348596 (E_RNA) where: Base-Base interactions energy: -631.889 where: short stacking energy: -257.457 Base-Backbone interact. energy: -1.375 local terms energy: -267.084439 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: -217.800 (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: 482 Temperature: 0.900000 Total energy: -1447.523474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.523474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.323474 (E_RNA) where: Base-Base interactions energy: -829.429 where: short stacking energy: -370.942 Base-Backbone interact. energy: -2.486 local terms energy: -392.408602 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -111.549 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1406.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.659690 (E_RNA) where: Base-Base interactions energy: -800.691 where: short stacking energy: -350.080 Base-Backbone interact. energy: -1.272 local terms energy: -381.696078 where: bonds (distance) C4'-P energy: -65.983 bonds (distance) P-C4' energy: -74.559 flat angles C4'-P-C4' energy: -72.732 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -106.824 Dist. restrs. and SS energy: -223.200 (S_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: 482 Temperature: 1.000000 Total energy: -1357.663876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.663876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.863876 (E_RNA) where: Base-Base interactions energy: -797.677 where: short stacking energy: -344.048 Base-Backbone interact. energy: -2.388 local terms energy: -339.798466 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -99.893 Dist. restrs. and SS energy: -217.800 (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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1360.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.949433 (E_RNA) where: Base-Base interactions energy: -785.328 where: short stacking energy: -336.612 Base-Backbone interact. energy: 0.784 local terms energy: -354.405884 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -98.290 Dist. restrs. and SS energy: -221.400 (S_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: 482 Temperature: 1.100000 Total energy: -1321.860842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.860842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.860842 (E_RNA) where: Base-Base interactions energy: -760.756 where: short stacking energy: -329.675 Base-Backbone interact. energy: -0.498 local terms energy: -344.607339 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -96.414 Dist. restrs. and SS energy: -216.000 (S_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: 482 Temperature: 1.150000 Total energy: -1291.146454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.146454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.346454 (E_RNA) where: Base-Base interactions energy: -737.448 where: short stacking energy: -301.775 Base-Backbone interact. energy: -2.466 local terms energy: -333.432127 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -92.240 Dist. restrs. and SS energy: -217.800 (S_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: 482 Temperature: 1.200000 Total energy: -1256.679316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.679316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.879316 (E_RNA) where: Base-Base interactions energy: -713.293 where: short stacking energy: -292.485 Base-Backbone interact. energy: -1.732 local terms energy: -323.853849 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: -217.800 (S_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: 482 Temperature: 1.250000 Total energy: -1196.617452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.617452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.217452 (E_RNA) where: Base-Base interactions energy: -666.261 where: short stacking energy: -275.277 Base-Backbone interact. energy: -1.487 local terms energy: -307.469371 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -70.122 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -221.400 (S_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: -1149.928329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.928329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.128329 (E_RNA) where: Base-Base interactions energy: -653.523 where: short stacking energy: -266.638 Base-Backbone interact. energy: -0.865 local terms energy: -277.740366 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1053.717763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.717763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.117763 (E_RNA) where: Base-Base interactions energy: -596.221 where: short stacking energy: -250.949 Base-Backbone interact. energy: 2.779 local terms energy: -258.676191 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: -201.600 (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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1444.745893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.745893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.545893 (E_RNA) where: Base-Base interactions energy: -834.334 where: short stacking energy: -367.761 Base-Backbone interact. energy: 1.726 local terms energy: -388.937381 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -112.249 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1414.359284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.359284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.159284 (E_RNA) where: Base-Base interactions energy: -823.028 where: short stacking energy: -369.684 Base-Backbone interact. energy: -0.260 local terms energy: -367.871249 where: bonds (distance) C4'-P energy: -70.685 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -75.151 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: -223.200 (S_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: 483 Temperature: 1.000000 Total energy: -1351.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.851158 (E_RNA) where: Base-Base interactions energy: -785.381 where: short stacking energy: -348.383 Base-Backbone interact. energy: -1.296 local terms energy: -341.173920 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -97.346 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1364.721378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.721378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.121378 (E_RNA) where: Base-Base interactions energy: -801.279 where: short stacking energy: -350.219 Base-Backbone interact. energy: 1.727 local terms energy: -345.570265 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -97.126 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1321.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.795874 (E_RNA) where: Base-Base interactions energy: -771.283 where: short stacking energy: -342.531 Base-Backbone interact. energy: -0.771 local terms energy: -329.742195 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -106.822 Dist. restrs. and SS energy: -219.600 (S_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: 483 Temperature: 1.150000 Total energy: -1319.842466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.842466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.042466 (E_RNA) where: Base-Base interactions energy: -762.055 where: short stacking energy: -313.127 Base-Backbone interact. energy: -2.255 local terms energy: -337.733246 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -49.752 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: -217.800 (S_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: 483 Temperature: 1.200000 Total energy: -1238.529935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.529935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.529935 (E_RNA) where: Base-Base interactions energy: -704.694 where: short stacking energy: -288.256 Base-Backbone interact. energy: -0.926 local terms energy: -316.909767 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -78.948 Dist. restrs. and SS energy: -216.000 (S_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: 483 Temperature: 1.250000 Total energy: -1224.598285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.598285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.598285 (E_RNA) where: Base-Base interactions energy: -685.919 where: short stacking energy: -298.296 Base-Backbone interact. energy: -0.574 local terms energy: -322.104749 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1161.974134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.974134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.774134 (E_RNA) where: Base-Base interactions energy: -642.539 where: short stacking energy: -260.449 Base-Backbone interact. energy: -0.048 local terms energy: -296.187689 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -81.824 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1026.584119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.584119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.584119 (E_RNA) where: Base-Base interactions energy: -581.311 where: short stacking energy: -225.969 Base-Backbone interact. energy: 2.858 local terms energy: -241.130496 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: -207.000 (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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1447.696569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.696569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.496569 (E_RNA) where: Base-Base interactions energy: -832.573 where: short stacking energy: -373.267 Base-Backbone interact. energy: -1.091 local terms energy: -390.832283 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -73.691 flat angles C4'-P-C4' energy: -74.805 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -111.205 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1402.473940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.473940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.873940 (E_RNA) where: Base-Base interactions energy: -802.507 where: short stacking energy: -353.437 Base-Backbone interact. energy: -2.400 local terms energy: -377.966860 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -109.356 Dist. restrs. and SS energy: -219.600 (S_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: 484 Temperature: 1.000000 Total energy: -1390.075362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.075362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.875362 (E_RNA) where: Base-Base interactions energy: -813.921 where: short stacking energy: -328.957 Base-Backbone interact. energy: -2.026 local terms energy: -350.927998 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -65.940 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1361.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.486878 (E_RNA) where: Base-Base interactions energy: -799.330 where: short stacking energy: -338.780 Base-Backbone interact. energy: -2.026 local terms energy: -337.130405 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -95.862 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1338.485420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.485420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.285420 (E_RNA) where: Base-Base interactions energy: -778.846 where: short stacking energy: -345.780 Base-Backbone interact. energy: -1.113 local terms energy: -335.325849 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1278.491483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.491483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.891483 (E_RNA) where: Base-Base interactions energy: -725.146 where: short stacking energy: -299.699 Base-Backbone interact. energy: -1.338 local terms energy: -332.407921 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -68.417 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: -219.600 (S_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: 484 Temperature: 1.200000 Total energy: -1203.760678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.760678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.760678 (E_RNA) where: Base-Base interactions energy: -680.451 where: short stacking energy: -289.237 Base-Backbone interact. energy: -0.429 local terms energy: -306.881224 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: -216.000 (S_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: 484 Temperature: 1.250000 Total energy: -1237.097363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.097363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.697363 (E_RNA) where: Base-Base interactions energy: -705.664 where: short stacking energy: -298.780 Base-Backbone interact. energy: -0.843 local terms energy: -309.190754 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -95.158 Dist. restrs. and SS energy: -221.400 (S_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: 484 Temperature: 1.300000 Total energy: -1190.739456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.739456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.139456 (E_RNA) where: Base-Base interactions energy: -691.226 where: short stacking energy: -278.027 Base-Backbone interact. energy: 3.807 local terms energy: -283.720225 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1045.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.927221 (E_RNA) where: Base-Base interactions energy: -585.319 where: short stacking energy: -237.757 Base-Backbone interact. energy: -1.186 local terms energy: -255.421958 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -203.400 (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: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1451.764404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.764404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.564404 (E_RNA) where: Base-Base interactions energy: -844.164 where: short stacking energy: -365.371 Base-Backbone interact. energy: -1.339 local terms energy: -383.061467 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -64.258 tors. eta vs tors. theta energy: -111.340 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1398.606958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.606958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.006958 (E_RNA) where: Base-Base interactions energy: -818.549 where: short stacking energy: -337.163 Base-Backbone interact. energy: -0.851 local terms energy: -359.606542 where: bonds (distance) C4'-P energy: -70.892 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -96.393 Dist. restrs. and SS energy: -219.600 (S_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: 485 Temperature: 1.000000 Total energy: -1395.310407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.310407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.910407 (E_RNA) where: Base-Base interactions energy: -802.567 where: short stacking energy: -333.894 Base-Backbone interact. energy: -2.433 local terms energy: -368.910116 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -80.990 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -101.140 Dist. restrs. and SS energy: -221.400 (S_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: 485 Temperature: 1.050000 Total energy: -1355.908896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.908896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.708896 (E_RNA) where: Base-Base interactions energy: -794.779 where: short stacking energy: -328.913 Base-Backbone interact. energy: -1.027 local terms energy: -336.902702 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -97.106 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1294.027470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.027470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.827470 (E_RNA) where: Base-Base interactions energy: -743.101 where: short stacking energy: -310.476 Base-Backbone interact. energy: -0.304 local terms energy: -327.421864 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1258.618142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.618142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.218142 (E_RNA) where: Base-Base interactions energy: -716.903 where: short stacking energy: -298.386 Base-Backbone interact. energy: -1.432 local terms energy: -318.882972 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -87.569 Dist. restrs. and SS energy: -221.400 (S_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: 485 Temperature: 1.200000 Total energy: -1230.367416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.367416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.567416 (E_RNA) where: Base-Base interactions energy: -697.489 where: short stacking energy: -287.578 Base-Backbone interact. energy: -0.069 local terms energy: -315.009355 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: -217.800 (S_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: 485 Temperature: 1.250000 Total energy: -1176.518747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.518747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.718747 (E_RNA) where: Base-Base interactions energy: -671.657 where: short stacking energy: -286.841 Base-Backbone interact. energy: -1.906 local terms energy: -285.155412 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: -217.800 (S_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: 485 Temperature: 1.300000 Total energy: -1179.446018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.446018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.846018 (E_RNA) where: Base-Base interactions energy: -677.744 where: short stacking energy: -266.918 Base-Backbone interact. energy: -0.009 local terms energy: -282.092563 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -70.695 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1082.483176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.083176 (E_RNA) where: Base-Base interactions energy: -604.996 where: short stacking energy: -241.527 Base-Backbone interact. energy: -0.299 local terms energy: -273.788391 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: -203.400 (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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1455.634458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.634458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.434458 (E_RNA) where: Base-Base interactions energy: -842.006 where: short stacking energy: -367.399 Base-Backbone interact. energy: -2.135 local terms energy: -388.292964 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -79.694 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -61.549 tors. eta vs tors. theta energy: -106.746 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1402.585294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.985294 (E_RNA) where: Base-Base interactions energy: -821.728 where: short stacking energy: -363.872 Base-Backbone interact. energy: -1.968 local terms energy: -359.289973 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -79.502 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -102.279 Dist. restrs. and SS energy: -219.600 (S_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: 486 Temperature: 1.000000 Total energy: -1387.573413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.573413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.373413 (E_RNA) where: Base-Base interactions energy: -815.565 where: short stacking energy: -357.451 Base-Backbone interact. energy: -2.486 local terms energy: -346.322436 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -80.932 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -105.161 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1356.615759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.615759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.015759 (E_RNA) where: Base-Base interactions energy: -796.162 where: short stacking energy: -351.873 Base-Backbone interact. energy: -0.755 local terms energy: -340.099344 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -96.513 Dist. restrs. and SS energy: -219.600 (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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1310.198151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.198151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.598151 (E_RNA) where: Base-Base interactions energy: -759.967 where: short stacking energy: -321.387 Base-Backbone interact. energy: 1.123 local terms energy: -331.753780 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -96.812 Dist. restrs. and SS energy: -219.600 (S_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: 486 Temperature: 1.150000 Total energy: -1290.647578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.647578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.647578 (E_RNA) where: Base-Base interactions energy: -760.201 where: short stacking energy: -328.733 Base-Backbone interact. energy: -1.848 local terms energy: -312.598159 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -99.697 Dist. restrs. and SS energy: -216.000 (S_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: 486 Temperature: 1.200000 Total energy: -1198.646995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.646995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.046995 (E_RNA) where: Base-Base interactions energy: -680.125 where: short stacking energy: -295.040 Base-Backbone interact. energy: -1.421 local terms energy: -297.501065 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -84.357 Dist. restrs. and SS energy: -219.600 (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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1188.978399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.978399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.778399 (E_RNA) where: Base-Base interactions energy: -689.138 where: short stacking energy: -273.138 Base-Backbone interact. energy: 2.703 local terms energy: -279.342900 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1157.707871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.707871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.107871 (E_RNA) where: Base-Base interactions energy: -684.126 where: short stacking energy: -277.984 Base-Backbone interact. energy: -0.835 local terms energy: -253.146550 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1047.182850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.182850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.982850 (E_RNA) where: Base-Base interactions energy: -597.005 where: short stacking energy: -246.572 Base-Backbone interact. energy: -1.975 local terms energy: -243.003541 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: -205.200 (S_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: -1461.000543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.000543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.600543 (E_RNA) where: Base-Base interactions energy: -846.662 where: short stacking energy: -368.669 Base-Backbone interact. energy: -0.126 local terms energy: -392.811805 where: bonds (distance) C4'-P energy: -69.555 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -80.915 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -114.856 Dist. restrs. and SS energy: -221.400 (S_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: 487 Temperature: 0.950000 Total energy: -1407.066537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.066537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.866537 (E_RNA) where: Base-Base interactions energy: -807.461 where: short stacking energy: -347.494 Base-Backbone interact. energy: -2.461 local terms energy: -373.945310 where: bonds (distance) C4'-P energy: -73.690 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -105.336 Dist. restrs. and SS energy: -223.200 (S_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: 487 Temperature: 1.000000 Total energy: -1401.588763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.388763 (E_RNA) where: Base-Base interactions energy: -813.636 where: short stacking energy: -354.090 Base-Backbone interact. energy: -2.913 local terms energy: -361.839169 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -105.077 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1346.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.000170 (E_RNA) where: Base-Base interactions energy: -779.780 where: short stacking energy: -331.062 Base-Backbone interact. energy: -0.010 local terms energy: -345.210124 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -73.182 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -103.403 Dist. restrs. and SS energy: -221.400 (S_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: 487 Temperature: 1.100000 Total energy: -1295.074497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.074497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.474497 (E_RNA) where: Base-Base interactions energy: -735.118 where: short stacking energy: -315.984 Base-Backbone interact. energy: -1.143 local terms energy: -339.212986 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -75.307 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -97.583 Dist. restrs. and SS energy: -219.600 (S_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: 487 Temperature: 1.150000 Total energy: -1300.377844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.377844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.177844 (E_RNA) where: Base-Base interactions energy: -751.371 where: short stacking energy: -319.214 Base-Backbone interact. energy: 0.193 local terms energy: -334.999462 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: -214.200 (S_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: 487 Temperature: 1.200000 Total energy: -1217.519368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.519368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.119368 (E_RNA) where: Base-Base interactions energy: -687.805 where: short stacking energy: -283.496 Base-Backbone interact. energy: -0.132 local terms energy: -308.182886 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: -221.400 (S_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: 487 Temperature: 1.250000 Total energy: -1173.931650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.931650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.931650 (E_RNA) where: Base-Base interactions energy: -675.331 where: short stacking energy: -279.897 Base-Backbone interact. energy: -2.514 local terms energy: -280.086792 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: -216.000 (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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1165.976648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.976648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.176648 (E_RNA) where: Base-Base interactions energy: -663.307 where: short stacking energy: -275.586 Base-Backbone interact. energy: -2.185 local terms energy: -282.685166 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -67.576 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -79.677 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1053.861789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.861789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.661789 (E_RNA) where: Base-Base interactions energy: -598.298 where: short stacking energy: -245.616 Base-Backbone interact. energy: -1.296 local terms energy: -258.067059 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: -196.200 (S_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: 488 Temperature: 0.900000 Total energy: -1438.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.918827 (E_RNA) where: Base-Base interactions energy: -828.668 where: short stacking energy: -361.933 Base-Backbone interact. energy: 0.102 local terms energy: -386.352709 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -78.976 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -115.205 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1406.382628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.382628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.582628 (E_RNA) where: Base-Base interactions energy: -827.281 where: short stacking energy: -334.852 Base-Backbone interact. energy: -2.112 local terms energy: -359.188901 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -75.845 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: -217.800 (S_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: 488 Temperature: 1.000000 Total energy: -1428.178252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.178252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.778252 (E_RNA) where: Base-Base interactions energy: -834.878 where: short stacking energy: -362.945 Base-Backbone interact. energy: -1.949 local terms energy: -369.951220 where: bonds (distance) C4'-P energy: -67.782 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -108.124 Dist. restrs. and SS energy: -221.400 (S_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: 488 Temperature: 1.050000 Total energy: -1322.317610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.317610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.117610 (E_RNA) where: Base-Base interactions energy: -750.803 where: short stacking energy: -326.212 Base-Backbone interact. energy: 0.139 local terms energy: -348.453202 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -98.820 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1343.121386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.121386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.521386 (E_RNA) where: Base-Base interactions energy: -775.788 where: short stacking energy: -332.662 Base-Backbone interact. energy: -2.190 local terms energy: -345.544115 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -99.580 Dist. restrs. and SS energy: -219.600 (S_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: 488 Temperature: 1.150000 Total energy: -1269.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.678089 (E_RNA) where: Base-Base interactions energy: -715.759 where: short stacking energy: -316.324 Base-Backbone interact. energy: -1.506 local terms energy: -330.413178 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -90.158 Dist. restrs. and SS energy: -221.400 (S_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: 488 Temperature: 1.200000 Total energy: -1247.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.938118 (E_RNA) where: Base-Base interactions energy: -725.563 where: short stacking energy: -318.593 Base-Backbone interact. energy: 2.369 local terms energy: -306.744123 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: -217.800 (S_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: 488 Temperature: 1.250000 Total energy: -1194.861485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.861485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.061485 (E_RNA) where: Base-Base interactions energy: -682.786 where: short stacking energy: -291.907 Base-Backbone interact. energy: -0.934 local terms energy: -293.341708 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -217.800 (S_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: 488 Temperature: 1.300000 Total energy: -1163.177188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.177188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.777188 (E_RNA) where: Base-Base interactions energy: -683.410 where: short stacking energy: -292.249 Base-Backbone interact. energy: -2.179 local terms energy: -256.188110 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1075.637746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.637746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.637746 (E_RNA) where: Base-Base interactions energy: -624.721 where: short stacking energy: -263.613 Base-Backbone interact. energy: -0.895 local terms energy: -252.021573 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -198.000 (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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1451.769553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.769553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.569553 (E_RNA) where: Base-Base interactions energy: -848.429 where: short stacking energy: -364.854 Base-Backbone interact. energy: -2.278 local terms energy: -377.862017 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -113.887 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1441.228559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.228559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.828559 (E_RNA) where: Base-Base interactions energy: -849.100 where: short stacking energy: -365.146 Base-Backbone interact. energy: -2.481 local terms energy: -368.247386 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -104.247 Dist. restrs. and SS energy: -221.400 (S_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: -1369.436689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.636689 (E_RNA) where: Base-Base interactions energy: -804.772 where: short stacking energy: -343.311 Base-Backbone interact. energy: -1.983 local terms energy: -344.882137 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -102.363 Dist. restrs. and SS energy: -217.800 (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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1349.787657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.787657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.387657 (E_RNA) where: Base-Base interactions energy: -797.661 where: short stacking energy: -327.983 Base-Backbone interact. energy: 1.108 local terms energy: -331.835024 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -97.043 Dist. restrs. and SS energy: -221.400 (S_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: 489 Temperature: 1.100000 Total energy: -1339.142634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.142634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.742634 (E_RNA) where: Base-Base interactions energy: -778.098 where: short stacking energy: -332.098 Base-Backbone interact. energy: -2.009 local terms energy: -337.636127 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -107.893 Dist. restrs. and SS energy: -221.400 (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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1245.410020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.410020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.610020 (E_RNA) where: Base-Base interactions energy: -715.144 where: short stacking energy: -315.391 Base-Backbone interact. energy: -1.303 local terms energy: -311.163680 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: -217.800 (S_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: 489 Temperature: 1.200000 Total energy: -1216.453941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.453941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.053941 (E_RNA) where: Base-Base interactions energy: -706.037 where: short stacking energy: -293.019 Base-Backbone interact. energy: -0.491 local terms energy: -288.526234 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: -221.400 (S_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: 489 Temperature: 1.250000 Total energy: -1196.365348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.165348 (E_RNA) where: Base-Base interactions energy: -684.768 where: short stacking energy: -298.391 Base-Backbone interact. energy: -0.709 local terms energy: -296.688759 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -84.140 Dist. restrs. and SS energy: -214.200 (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: 489 Temperature: 1.300000 Total energy: -1147.528759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.728759 (E_RNA) where: Base-Base interactions energy: -628.899 where: short stacking energy: -251.931 Base-Backbone interact. energy: -1.497 local terms energy: -299.332637 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -70.342 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1082.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.804150 (E_RNA) where: Base-Base interactions energy: -618.027 where: short stacking energy: -259.359 Base-Backbone interact. energy: -0.679 local terms energy: -262.098231 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: -201.600 (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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1450.187476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.187476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.787476 (E_RNA) where: Base-Base interactions energy: -847.397 where: short stacking energy: -358.469 Base-Backbone interact. energy: -1.829 local terms energy: -379.561579 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -114.002 Dist. restrs. and SS energy: -221.400 (S_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: 490 Temperature: 0.950000 Total energy: -1430.620302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.620302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.220302 (E_RNA) where: Base-Base interactions energy: -838.891 where: short stacking energy: -364.910 Base-Backbone interact. energy: -0.398 local terms energy: -369.931013 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -104.331 Dist. restrs. and SS energy: -221.400 (S_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: -1389.655923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.655923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.255923 (E_RNA) where: Base-Base interactions energy: -807.048 where: short stacking energy: -345.180 Base-Backbone interact. energy: -2.908 local terms energy: -358.299959 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -49.445 tors. eta vs tors. theta energy: -105.016 Dist. restrs. and SS energy: -221.400 (S_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: 490 Temperature: 1.050000 Total energy: -1352.047780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.647780 (E_RNA) where: Base-Base interactions energy: -787.014 where: short stacking energy: -333.572 Base-Backbone interact. energy: -3.744 local terms energy: -339.889786 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: -221.400 (S_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: 490 Temperature: 1.100000 Total energy: -1327.825110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.825110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.225110 (E_RNA) where: Base-Base interactions energy: -774.420 where: short stacking energy: -328.130 Base-Backbone interact. energy: -0.411 local terms energy: -333.394723 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: -219.600 (S_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: 490 Temperature: 1.150000 Total energy: -1247.117705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.117705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.717705 (E_RNA) where: Base-Base interactions energy: -706.421 where: short stacking energy: -292.726 Base-Backbone interact. energy: -0.382 local terms energy: -318.914961 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: -221.400 (S_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: 490 Temperature: 1.200000 Total energy: -1262.249619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.249619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.849619 (E_RNA) where: Base-Base interactions energy: -731.610 where: short stacking energy: -306.658 Base-Backbone interact. energy: -0.517 local terms energy: -308.723274 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: -221.400 (S_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: 490 Temperature: 1.250000 Total energy: -1188.766216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.766216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.966216 (E_RNA) where: Base-Base interactions energy: -665.738 where: short stacking energy: -274.978 Base-Backbone interact. energy: -3.306 local terms energy: -301.921347 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -217.800 (S_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: 490 Temperature: 1.300000 Total energy: -1084.083594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.083594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.483594 (E_RNA) where: Base-Base interactions energy: -620.343 where: short stacking energy: -240.053 Base-Backbone interact. energy: 1.125 local terms energy: -254.266250 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: -210.600 (S_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: -1132.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.792525 (E_RNA) where: Base-Base interactions energy: -638.624 where: short stacking energy: -265.756 Base-Backbone interact. energy: 1.022 local terms energy: -275.190545 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1445.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.010158 (E_RNA) where: Base-Base interactions energy: -843.358 where: short stacking energy: -367.871 Base-Backbone interact. energy: -0.129 local terms energy: -378.523214 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -107.590 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1403.795572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.795572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.595572 (E_RNA) where: Base-Base interactions energy: -819.248 where: short stacking energy: -355.231 Base-Backbone interact. energy: -3.415 local terms energy: -357.932409 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -77.266 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -94.766 Dist. restrs. and SS energy: -223.200 (S_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: 491 Temperature: 1.000000 Total energy: -1402.015815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.815815 (E_RNA) where: Base-Base interactions energy: -840.204 where: short stacking energy: -342.537 Base-Backbone interact. energy: -1.188 local terms energy: -337.424321 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -104.339 Dist. restrs. and SS energy: -223.200 (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: 491 Temperature: 1.050000 Total energy: -1369.591759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.591759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.991759 (E_RNA) where: Base-Base interactions energy: -803.331 where: short stacking energy: -357.709 Base-Backbone interact. energy: -1.481 local terms energy: -345.179111 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -106.679 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1316.657170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.657170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.657170 (E_RNA) where: Base-Base interactions energy: -764.954 where: short stacking energy: -333.014 Base-Backbone interact. energy: -1.406 local terms energy: -334.297026 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -73.066 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -100.987 Dist. restrs. and SS energy: -216.000 (S_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: 491 Temperature: 1.150000 Total energy: -1272.268540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.668540 (E_RNA) where: Base-Base interactions energy: -720.865 where: short stacking energy: -303.053 Base-Backbone interact. energy: -1.030 local terms energy: -330.773610 where: bonds (distance) C4'-P energy: -65.210 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: -219.600 (S_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: 491 Temperature: 1.200000 Total energy: -1265.938719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.938719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.138719 (E_RNA) where: Base-Base interactions energy: -755.588 where: short stacking energy: -302.943 Base-Backbone interact. energy: -1.603 local terms energy: -290.947826 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: -217.800 (S_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: 491 Temperature: 1.250000 Total energy: -1190.153087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.153087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.153087 (E_RNA) where: Base-Base interactions energy: -684.135 where: short stacking energy: -284.083 Base-Backbone interact. energy: -1.772 local terms energy: -288.245752 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: -216.000 (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: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1100.196013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.196013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.996013 (E_RNA) where: Base-Base interactions energy: -626.890 where: short stacking energy: -271.611 Base-Backbone interact. energy: -1.213 local terms energy: -275.892908 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: -196.200 (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: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1134.577011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.577011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.777011 (E_RNA) where: Base-Base interactions energy: -635.313 where: short stacking energy: -270.947 Base-Backbone interact. energy: 0.785 local terms energy: -282.248397 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -74.852 Dist. restrs. and SS energy: -217.800 (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: 492 Temperature: 0.900000 Total energy: -1453.491675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.091675 (E_RNA) where: Base-Base interactions energy: -842.059 where: short stacking energy: -363.869 Base-Backbone interact. energy: -0.210 local terms energy: -389.822739 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -82.244 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -114.461 Dist. restrs. and SS energy: -221.400 (S_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: -1428.279215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.279215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.679215 (E_RNA) where: Base-Base interactions energy: -851.539 where: short stacking energy: -359.066 Base-Backbone interact. energy: -3.885 local terms energy: -353.255527 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -71.129 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -109.881 Dist. restrs. and SS energy: -219.600 (S_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: 492 Temperature: 1.000000 Total energy: -1422.457056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.457056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.857056 (E_RNA) where: Base-Base interactions energy: -848.619 where: short stacking energy: -369.071 Base-Backbone interact. energy: -0.539 local terms energy: -353.698497 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -74.420 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -110.287 Dist. restrs. and SS energy: -219.600 (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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1392.772786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.772786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.172786 (E_RNA) where: Base-Base interactions energy: -805.807 where: short stacking energy: -349.762 Base-Backbone interact. energy: -2.425 local terms energy: -364.939998 where: bonds (distance) C4'-P energy: -64.715 bonds (distance) P-C4' energy: -75.699 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -106.487 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1307.608028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.608028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.008028 (E_RNA) where: Base-Base interactions energy: -750.550 where: short stacking energy: -318.694 Base-Backbone interact. energy: -0.841 local terms energy: -336.617520 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -98.048 Dist. restrs. and SS energy: -219.600 (S_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: 492 Temperature: 1.150000 Total energy: -1288.906469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.906469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.506469 (E_RNA) where: Base-Base interactions energy: -754.622 where: short stacking energy: -314.184 Base-Backbone interact. energy: -1.552 local terms energy: -311.332411 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: -221.400 (S_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: 492 Temperature: 1.200000 Total energy: -1206.641990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.641990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.241990 (E_RNA) where: Base-Base interactions energy: -687.824 where: short stacking energy: -304.118 Base-Backbone interact. energy: 0.283 local terms energy: -297.701257 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: -221.400 (S_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: 492 Temperature: 1.250000 Total energy: -1221.716472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.716472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.516472 (E_RNA) where: Base-Base interactions energy: -683.237 where: short stacking energy: -280.123 Base-Backbone interact. energy: -0.811 local terms energy: -323.467940 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -91.811 Dist. restrs. and SS energy: -214.200 (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: 492 Temperature: 1.300000 Total energy: -1183.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.054743 (E_RNA) where: Base-Base interactions energy: -684.066 where: short stacking energy: -287.605 Base-Backbone interact. energy: -1.088 local terms energy: -278.900645 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1123.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.278701 (E_RNA) where: Base-Base interactions energy: -632.747 where: short stacking energy: -279.057 Base-Backbone interact. energy: -0.130 local terms energy: -272.401630 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: -217.800 (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: 493 Temperature: 0.900000 Total energy: -1457.549942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.549942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.349942 (E_RNA) where: Base-Base interactions energy: -873.899 where: short stacking energy: -367.159 Base-Backbone interact. energy: -1.558 local terms energy: -358.892962 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -113.091 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1419.551567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.551567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.351567 (E_RNA) where: Base-Base interactions energy: -846.524 where: short stacking energy: -350.328 Base-Backbone interact. energy: -2.565 local terms energy: -347.262949 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -78.785 flat angles P-C4'-P energy: -52.339 tors. eta vs tors. theta energy: -96.017 Dist. restrs. and SS energy: -223.200 (S_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: -1373.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.297186 (E_RNA) where: Base-Base interactions energy: -800.875 where: short stacking energy: -351.623 Base-Backbone interact. energy: -0.522 local terms energy: -348.899373 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -98.639 Dist. restrs. and SS energy: -223.200 (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: 493 Temperature: 1.050000 Total energy: -1361.426964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.426964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.226964 (E_RNA) where: Base-Base interactions energy: -795.245 where: short stacking energy: -341.546 Base-Backbone interact. energy: -0.792 local terms energy: -342.189816 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -103.540 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1270.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.160206 (E_RNA) where: Base-Base interactions energy: -742.755 where: short stacking energy: -314.567 Base-Backbone interact. energy: -0.762 local terms energy: -310.643179 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -91.791 Dist. restrs. and SS energy: -216.000 (S_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: 493 Temperature: 1.150000 Total energy: -1259.024068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.024068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.624068 (E_RNA) where: Base-Base interactions energy: -720.145 where: short stacking energy: -299.518 Base-Backbone interact. energy: -1.217 local terms energy: -316.261951 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -88.451 Dist. restrs. and SS energy: -221.400 (S_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: 493 Temperature: 1.200000 Total energy: -1224.022722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.022722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.222722 (E_RNA) where: Base-Base interactions energy: -702.253 where: short stacking energy: -311.285 Base-Backbone interact. energy: -1.445 local terms energy: -302.524541 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -81.464 Dist. restrs. and SS energy: -217.800 (S_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: 493 Temperature: 1.250000 Total energy: -1179.814732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.014732 (E_RNA) where: Base-Base interactions energy: -670.216 where: short stacking energy: -276.798 Base-Backbone interact. energy: -1.913 local terms energy: -289.885182 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -76.490 Dist. restrs. and SS energy: -217.800 (S_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: -1154.961586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.961586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.361586 (E_RNA) where: Base-Base interactions energy: -653.871 where: short stacking energy: -276.931 Base-Backbone interact. energy: -1.591 local terms energy: -279.899043 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1058.928210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.928210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.328210 (E_RNA) where: Base-Base interactions energy: -588.344 where: short stacking energy: -240.550 Base-Backbone interact. energy: 4.586 local terms energy: -264.569827 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: -210.600 (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: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1448.125418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.125418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.725418 (E_RNA) where: Base-Base interactions energy: -856.027 where: short stacking energy: -368.888 Base-Backbone interact. energy: -0.930 local terms energy: -369.767951 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -109.511 Dist. restrs. and SS energy: -221.400 (S_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: 494 Temperature: 0.950000 Total energy: -1416.011261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.011261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.811261 (E_RNA) where: Base-Base interactions energy: -836.303 where: short stacking energy: -363.890 Base-Backbone interact. energy: -2.987 local terms energy: -353.521845 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -76.665 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: -223.200 (S_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: 494 Temperature: 1.000000 Total energy: -1382.764455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.964455 (E_RNA) where: Base-Base interactions energy: -813.953 where: short stacking energy: -357.728 Base-Backbone interact. energy: -3.302 local terms energy: -347.710039 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -105.624 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1355.115382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.115382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.715382 (E_RNA) where: Base-Base interactions energy: -791.490 where: short stacking energy: -343.042 Base-Backbone interact. energy: 2.593 local terms energy: -344.818586 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -99.309 Dist. restrs. and SS energy: -221.400 (S_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: 494 Temperature: 1.100000 Total energy: -1276.782542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.782542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.182542 (E_RNA) where: Base-Base interactions energy: -738.723 where: short stacking energy: -308.132 Base-Backbone interact. energy: -1.827 local terms energy: -316.632973 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -84.668 Dist. restrs. and SS energy: -219.600 (S_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: 494 Temperature: 1.150000 Total energy: -1251.404476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.404476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.204476 (E_RNA) where: Base-Base interactions energy: -718.575 where: short stacking energy: -305.376 Base-Backbone interact. energy: -1.483 local terms energy: -317.145703 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -94.086 Dist. restrs. and SS energy: -214.200 (S_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: 494 Temperature: 1.200000 Total energy: -1221.353897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.353897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.153897 (E_RNA) where: Base-Base interactions energy: -681.862 where: short stacking energy: -284.735 Base-Backbone interact. energy: -1.020 local terms energy: -324.272071 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -81.824 Dist. restrs. and SS energy: -214.200 (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: 494 Temperature: 1.250000 Total energy: -1178.495211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.495211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.695211 (E_RNA) where: Base-Base interactions energy: -681.888 where: short stacking energy: -277.462 Base-Backbone interact. energy: -1.279 local terms energy: -277.528399 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -74.485 Dist. restrs. and SS energy: -217.800 (S_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: 494 Temperature: 1.300000 Total energy: -1148.219392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.219392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.219392 (E_RNA) where: Base-Base interactions energy: -657.670 where: short stacking energy: -272.113 Base-Backbone interact. energy: -1.092 local terms energy: -273.457459 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1009.921311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.921311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.521311 (E_RNA) where: Base-Base interactions energy: -544.012 where: short stacking energy: -224.805 Base-Backbone interact. energy: -0.591 local terms energy: -270.918649 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -194.400 (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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1432.113319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.113319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.713319 (E_RNA) where: Base-Base interactions energy: -839.720 where: short stacking energy: -362.629 Base-Backbone interact. energy: -2.064 local terms energy: -368.929493 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -114.318 Dist. restrs. and SS energy: -221.400 (S_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: 495 Temperature: 0.950000 Total energy: -1397.643411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.643411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.443411 (E_RNA) where: Base-Base interactions energy: -812.340 where: short stacking energy: -354.707 Base-Backbone interact. energy: -3.583 local terms energy: -358.520066 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -101.559 Dist. restrs. and SS energy: -223.200 (S_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: 495 Temperature: 1.000000 Total energy: -1392.546506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.546506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.746506 (E_RNA) where: Base-Base interactions energy: -827.660 where: short stacking energy: -369.841 Base-Backbone interact. energy: -1.732 local terms energy: -345.354788 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -80.559 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -110.747 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1350.008457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.408457 (E_RNA) where: Base-Base interactions energy: -776.013 where: short stacking energy: -333.862 Base-Backbone interact. energy: -1.799 local terms energy: -352.597377 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: -219.600 (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: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1291.606807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.606807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.406807 (E_RNA) where: Base-Base interactions energy: -744.939 where: short stacking energy: -314.670 Base-Backbone interact. energy: -1.089 local terms energy: -322.379080 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: -223.200 (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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1249.269075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.269075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.669075 (E_RNA) where: Base-Base interactions energy: -708.247 where: short stacking energy: -294.472 Base-Backbone interact. energy: -2.390 local terms energy: -319.032545 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: -219.600 (S_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: 495 Temperature: 1.200000 Total energy: -1225.542606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.542606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.342606 (E_RNA) where: Base-Base interactions energy: -692.851 where: short stacking energy: -293.717 Base-Backbone interact. energy: -1.839 local terms energy: -307.652599 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: -223.200 (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: 495 Temperature: 1.250000 Total energy: -1172.753204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.753204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.553204 (E_RNA) where: Base-Base interactions energy: -660.344 where: short stacking energy: -280.478 Base-Backbone interact. energy: -0.216 local terms energy: -288.993251 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -84.609 Dist. restrs. and SS energy: -223.200 (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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1126.116346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.116346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.916346 (E_RNA) where: Base-Base interactions energy: -631.781 where: short stacking energy: -249.640 Base-Backbone interact. energy: -1.284 local terms energy: -269.850737 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: -223.200 (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: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1000.440388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.440388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240388 (E_RNA) where: Base-Base interactions energy: -574.390 where: short stacking energy: -229.006 Base-Backbone interact. energy: -0.532 local terms energy: -220.317650 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: -205.200 (S_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: 496 Temperature: 0.900000 Total energy: -1449.961501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.961501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.561501 (E_RNA) where: Base-Base interactions energy: -849.403 where: short stacking energy: -370.246 Base-Backbone interact. energy: -1.468 local terms energy: -377.690697 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -81.624 flat angles P-C4'-P energy: -58.104 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: -221.400 (S_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: 496 Temperature: 0.950000 Total energy: -1415.594402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.594402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.994402 (E_RNA) where: Base-Base interactions energy: -833.110 where: short stacking energy: -363.365 Base-Backbone interact. energy: -2.089 local terms energy: -360.795401 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: -219.600 (S_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: 496 Temperature: 1.000000 Total energy: -1408.629482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.629482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.429482 (E_RNA) where: Base-Base interactions energy: -820.734 where: short stacking energy: -361.503 Base-Backbone interact. energy: -1.388 local terms energy: -363.307113 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -80.023 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -109.230 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1343.665729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.665729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.865729 (E_RNA) where: Base-Base interactions energy: -795.987 where: short stacking energy: -327.298 Base-Backbone interact. energy: -1.938 local terms energy: -327.940577 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -94.803 Dist. restrs. and SS energy: -217.800 (S_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: 496 Temperature: 1.100000 Total energy: -1284.531782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.531782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.131782 (E_RNA) where: Base-Base interactions energy: -735.965 where: short stacking energy: -314.116 Base-Backbone interact. energy: -1.241 local terms energy: -325.926390 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -87.473 Dist. restrs. and SS energy: -221.400 (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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1258.830470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.830470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.230470 (E_RNA) where: Base-Base interactions energy: -732.424 where: short stacking energy: -325.254 Base-Backbone interact. energy: 0.048 local terms energy: -315.854399 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -86.531 Dist. restrs. and SS energy: -210.600 (S_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: 496 Temperature: 1.200000 Total energy: -1225.194494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.194494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.394494 (E_RNA) where: Base-Base interactions energy: -717.318 where: short stacking energy: -281.346 Base-Backbone interact. energy: -0.981 local terms energy: -289.095785 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: -217.800 (S_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: 496 Temperature: 1.250000 Total energy: -1174.899991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.899991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.299991 (E_RNA) where: Base-Base interactions energy: -661.972 where: short stacking energy: -284.471 Base-Backbone interact. energy: -0.373 local terms energy: -292.954959 where: bonds (distance) C4'-P energy: -62.031 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: -219.600 (S_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: 496 Temperature: 1.300000 Total energy: -1165.016742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.016742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.816742 (E_RNA) where: Base-Base interactions energy: -665.975 where: short stacking energy: -280.737 Base-Backbone interact. energy: -3.293 local terms energy: -281.548650 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: -214.200 (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: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1084.617471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.617471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.417471 (E_RNA) where: Base-Base interactions energy: -606.566 where: short stacking energy: -250.994 Base-Backbone interact. energy: -1.329 local terms energy: -280.521741 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: -196.200 (S_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: 497 Temperature: 0.900000 Total energy: -1423.774871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.774871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.974871 (E_RNA) where: Base-Base interactions energy: -833.804 where: short stacking energy: -357.101 Base-Backbone interact. energy: -1.258 local terms energy: -370.912235 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -73.778 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -103.249 Dist. restrs. and SS energy: -217.800 (S_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: 497 Temperature: 0.950000 Total energy: -1402.866984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.866984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.666984 (E_RNA) where: Base-Base interactions energy: -815.727 where: short stacking energy: -349.193 Base-Backbone interact. energy: -2.232 local terms energy: -361.707344 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -104.035 Dist. restrs. and SS energy: -223.200 (S_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: 497 Temperature: 1.000000 Total energy: -1371.372885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.372885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.172885 (E_RNA) where: Base-Base interactions energy: -805.426 where: short stacking energy: -339.307 Base-Backbone interact. energy: -1.288 local terms energy: -341.458973 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -99.978 Dist. restrs. and SS energy: -223.200 (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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1333.520478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.520478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.120478 (E_RNA) where: Base-Base interactions energy: -779.563 where: short stacking energy: -316.282 Base-Backbone interact. energy: -1.235 local terms energy: -331.322042 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -90.578 Dist. restrs. and SS energy: -221.400 (S_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: 497 Temperature: 1.100000 Total energy: -1281.390368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.390368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.790368 (E_RNA) where: Base-Base interactions energy: -746.528 where: short stacking energy: -318.489 Base-Backbone interact. energy: 1.734 local terms energy: -316.996257 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -88.809 Dist. restrs. and SS energy: -219.600 (S_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: 497 Temperature: 1.150000 Total energy: -1244.556311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.556311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.756311 (E_RNA) where: Base-Base interactions energy: -713.512 where: short stacking energy: -299.720 Base-Backbone interact. energy: 0.307 local terms energy: -313.551290 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -89.592 Dist. restrs. and SS energy: -217.800 (S_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: 497 Temperature: 1.200000 Total energy: -1205.104620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.104620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.904620 (E_RNA) where: Base-Base interactions energy: -683.020 where: short stacking energy: -277.680 Base-Backbone interact. energy: -0.924 local terms energy: -297.960458 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: -223.200 (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: 497 Temperature: 1.250000 Total energy: -1203.178863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.178863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.978863 (E_RNA) where: Base-Base interactions energy: -679.364 where: short stacking energy: -274.847 Base-Backbone interact. energy: -3.039 local terms energy: -306.576019 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -81.414 Dist. restrs. and SS energy: -214.200 (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: 497 Temperature: 1.300000 Total energy: -1191.619625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.619625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.619625 (E_RNA) where: Base-Base interactions energy: -679.591 where: short stacking energy: -271.573 Base-Backbone interact. energy: -1.555 local terms energy: -294.473616 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -83.167 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1101.662681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.662681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.062681 (E_RNA) where: Base-Base interactions energy: -620.185 where: short stacking energy: -254.162 Base-Backbone interact. energy: -0.047 local terms energy: -279.829916 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1418.088951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.088951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.888951 (E_RNA) where: Base-Base interactions energy: -830.730 where: short stacking energy: -359.093 Base-Backbone interact. energy: -2.093 local terms energy: -362.066221 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -76.037 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -105.383 Dist. restrs. and SS energy: -223.200 (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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1411.046476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.046476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.646476 (E_RNA) where: Base-Base interactions energy: -812.687 where: short stacking energy: -342.551 Base-Backbone interact. energy: -1.813 local terms energy: -375.146443 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -74.050 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -110.055 Dist. restrs. and SS energy: -221.400 (S_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: 498 Temperature: 1.000000 Total energy: -1403.984266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.984266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.384266 (E_RNA) where: Base-Base interactions energy: -827.100 where: short stacking energy: -360.569 Base-Backbone interact. energy: -2.593 local terms energy: -354.691471 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -111.385 Dist. restrs. and SS energy: -219.600 (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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1313.274212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.274212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.674212 (E_RNA) where: Base-Base interactions energy: -751.282 where: short stacking energy: -316.069 Base-Backbone interact. energy: -0.522 local terms energy: -341.870322 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -95.463 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1282.160647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.160647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.560647 (E_RNA) where: Base-Base interactions energy: -737.272 where: short stacking energy: -308.158 Base-Backbone interact. energy: -1.669 local terms energy: -323.619398 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: -219.600 (S_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: 498 Temperature: 1.150000 Total energy: -1265.384371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.384371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.584371 (E_RNA) where: Base-Base interactions energy: -732.772 where: short stacking energy: -318.627 Base-Backbone interact. energy: 2.727 local terms energy: -317.539767 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: -217.800 (S_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: 498 Temperature: 1.200000 Total energy: -1231.133281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.133281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.733281 (E_RNA) where: Base-Base interactions energy: -691.226 where: short stacking energy: -278.514 Base-Backbone interact. energy: -0.974 local terms energy: -317.533021 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -73.310 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -83.200 Dist. restrs. and SS energy: -221.400 (S_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: 498 Temperature: 1.250000 Total energy: -1170.417656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.417656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.017656 (E_RNA) where: Base-Base interactions energy: -670.328 where: short stacking energy: -283.321 Base-Backbone interact. energy: -0.543 local terms energy: -278.146653 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: -221.400 (S_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: 498 Temperature: 1.300000 Total energy: -1199.301508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.301508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.301508 (E_RNA) where: Base-Base interactions energy: -682.756 where: short stacking energy: -287.949 Base-Backbone interact. energy: -0.741 local terms energy: -308.803872 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1087.952069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.952069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.352069 (E_RNA) where: Base-Base interactions energy: -616.601 where: short stacking energy: -259.911 Base-Backbone interact. energy: -1.429 local terms energy: -268.321513 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: -201.600 (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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1431.633147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.633147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.233147 (E_RNA) where: Base-Base interactions energy: -840.172 where: short stacking energy: -356.719 Base-Backbone interact. energy: -0.203 local terms energy: -369.857788 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: -221.400 (S_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: -1395.352992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.352992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.752992 (E_RNA) where: Base-Base interactions energy: -807.735 where: short stacking energy: -340.320 Base-Backbone interact. energy: -2.376 local terms energy: -365.642266 where: bonds (distance) C4'-P energy: -65.476 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -101.325 Dist. restrs. and SS energy: -219.600 (S_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: 499 Temperature: 1.000000 Total energy: -1394.570344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.570344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.770344 (E_RNA) where: Base-Base interactions energy: -815.196 where: short stacking energy: -346.022 Base-Backbone interact. energy: -2.038 local terms energy: -359.536332 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -54.811 tors. eta vs tors. theta energy: -105.991 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1345.266669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.266669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.666669 (E_RNA) where: Base-Base interactions energy: -769.732 where: short stacking energy: -335.088 Base-Backbone interact. energy: -1.507 local terms energy: -354.428496 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -104.860 Dist. restrs. and SS energy: -219.600 (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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1294.190118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.190118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.590118 (E_RNA) where: Base-Base interactions energy: -749.741 where: short stacking energy: -310.583 Base-Backbone interact. energy: -0.748 local terms energy: -324.100308 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -90.575 Dist. restrs. and SS energy: -219.600 (S_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: 499 Temperature: 1.150000 Total energy: -1245.637513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.637513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.037513 (E_RNA) where: Base-Base interactions energy: -721.043 where: short stacking energy: -299.760 Base-Backbone interact. energy: -2.138 local terms energy: -302.856354 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -82.746 Dist. restrs. and SS energy: -219.600 (S_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: 499 Temperature: 1.200000 Total energy: -1251.635568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.635568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.235568 (E_RNA) where: Base-Base interactions energy: -720.836 where: short stacking energy: -315.405 Base-Backbone interact. energy: -1.841 local terms energy: -307.558068 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -88.390 Dist. restrs. and SS energy: -221.400 (S_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: 499 Temperature: 1.250000 Total energy: -1211.327820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.327820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.527820 (E_RNA) where: Base-Base interactions energy: -712.066 where: short stacking energy: -299.854 Base-Backbone interact. energy: 0.777 local terms energy: -282.238643 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -88.016 Dist. restrs. and SS energy: -217.800 (S_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: 499 Temperature: 1.300000 Total energy: -1188.397490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.397490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.997490 (E_RNA) where: Base-Base interactions energy: -675.100 where: short stacking energy: -277.731 Base-Backbone interact. energy: -2.002 local terms energy: -289.895773 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1074.797621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.797621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.597621 (E_RNA) where: Base-Base interactions energy: -606.748 where: short stacking energy: -257.801 Base-Backbone interact. energy: 0.063 local terms energy: -262.912675 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: -205.200 (S_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: -1438.457555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.457555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.257555 (E_RNA) where: Base-Base interactions energy: -852.336 where: short stacking energy: -360.619 Base-Backbone interact. energy: -3.208 local terms energy: -359.713012 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -106.788 Dist. restrs. and SS energy: -223.200 (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: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1400.379493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.379493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.779493 (E_RNA) where: Base-Base interactions energy: -821.940 where: short stacking energy: -364.541 Base-Backbone interact. energy: -2.319 local terms energy: -356.521412 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -71.112 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -109.953 Dist. restrs. and SS energy: -219.600 (S_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: 500 Temperature: 1.000000 Total energy: -1371.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.622987 (E_RNA) where: Base-Base interactions energy: -802.267 where: short stacking energy: -343.236 Base-Backbone interact. energy: -1.171 local terms energy: -346.184647 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -75.026 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -94.513 Dist. restrs. and SS energy: -221.400 (S_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: 500 Temperature: 1.050000 Total energy: -1378.272225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.272225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.272225 (E_RNA) where: Base-Base interactions energy: -804.944 where: short stacking energy: -344.947 Base-Backbone interact. energy: -1.340 local terms energy: -355.987810 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -105.357 Dist. restrs. and SS energy: -216.000 (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: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1305.421909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.421909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.621909 (E_RNA) where: Base-Base interactions energy: -768.395 where: short stacking energy: -342.686 Base-Backbone interact. energy: -0.755 local terms energy: -318.471799 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -99.197 Dist. restrs. and SS energy: -217.800 (S_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: 500 Temperature: 1.150000 Total energy: -1254.709303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.709303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.109303 (E_RNA) where: Base-Base interactions energy: -722.633 where: short stacking energy: -312.465 Base-Backbone interact. energy: -0.968 local terms energy: -311.508590 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: -219.600 (S_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: 500 Temperature: 1.200000 Total energy: -1263.527508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.527508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.327508 (E_RNA) where: Base-Base interactions energy: -730.735 where: short stacking energy: -312.705 Base-Backbone interact. energy: -1.820 local terms energy: -316.772657 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -69.223 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -93.545 Dist. restrs. and SS energy: -214.200 (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: 500 Temperature: 1.250000 Total energy: -1183.509748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.509748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.109748 (E_RNA) where: Base-Base interactions energy: -672.133 where: short stacking energy: -288.426 Base-Backbone interact. energy: -0.244 local terms energy: -289.732677 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -45.677 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: -221.400 (S_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: 500 Temperature: 1.300000 Total energy: -1160.294463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.294463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.894463 (E_RNA) where: Base-Base interactions energy: -666.761 where: short stacking energy: -284.890 Base-Backbone interact. energy: 1.761 local terms energy: -291.894215 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -81.358 Dist. restrs. and SS energy: -203.400 (S_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: 500 Temperature: 1.350000 Total energy: -1153.026170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.026170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.426170 (E_RNA) where: Base-Base interactions energy: -654.547 where: short stacking energy: -287.530 Base-Backbone interact. energy: 1.181 local terms energy: -280.060290 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: -219.600 (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: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1437.383242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.383242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.983242 (E_RNA) where: Base-Base interactions energy: -845.902 where: short stacking energy: -370.936 Base-Backbone interact. energy: -2.693 local terms energy: -367.388344 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -106.737 Dist. restrs. and SS energy: -221.400 (S_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: 501 Temperature: 0.950000 Total energy: -1404.414610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.414610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.814610 (E_RNA) where: Base-Base interactions energy: -817.120 where: short stacking energy: -361.023 Base-Backbone interact. energy: -0.910 local terms energy: -366.784564 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -111.006 Dist. restrs. and SS energy: -219.600 (S_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: 501 Temperature: 1.000000 Total energy: -1384.433463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.433463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.033463 (E_RNA) where: Base-Base interactions energy: -820.434 where: short stacking energy: -346.704 Base-Backbone interact. energy: -1.195 local terms energy: -341.403616 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -99.269 Dist. restrs. and SS energy: -221.400 (S_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: 501 Temperature: 1.050000 Total energy: -1308.748645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.748645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.548645 (E_RNA) where: Base-Base interactions energy: -748.675 where: short stacking energy: -330.522 Base-Backbone interact. energy: 0.759 local terms energy: -337.632745 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -91.547 Dist. restrs. and SS energy: -223.200 (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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1338.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.756101 (E_RNA) where: Base-Base interactions energy: -774.153 where: short stacking energy: -328.999 Base-Backbone interact. energy: -2.324 local terms energy: -339.278531 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -91.606 Dist. restrs. and SS energy: -223.200 (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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1255.497578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.497578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.897578 (E_RNA) where: Base-Base interactions energy: -730.956 where: short stacking energy: -298.452 Base-Backbone interact. energy: -0.906 local terms energy: -304.035954 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: -219.600 (S_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: 501 Temperature: 1.200000 Total energy: -1207.243380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.243380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.443380 (E_RNA) where: Base-Base interactions energy: -693.482 where: short stacking energy: -293.845 Base-Backbone interact. energy: -1.567 local terms energy: -294.394729 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -82.804 Dist. restrs. and SS energy: -217.800 (S_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: 501 Temperature: 1.250000 Total energy: -1201.999483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.999483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.199483 (E_RNA) where: Base-Base interactions energy: -700.038 where: short stacking energy: -270.695 Base-Backbone interact. energy: -2.261 local terms energy: -290.900845 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -77.480 Dist. restrs. and SS energy: -208.800 (S_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: 501 Temperature: 1.300000 Total energy: -1136.337465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.337465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.337465 (E_RNA) where: Base-Base interactions energy: -643.239 where: short stacking energy: -268.363 Base-Backbone interact. energy: 0.839 local terms energy: -277.937741 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: -216.000 (S_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: 501 Temperature: 1.350000 Total energy: -1149.077995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.077995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.477995 (E_RNA) where: Base-Base interactions energy: -649.722 where: short stacking energy: -263.635 Base-Backbone interact. energy: -0.995 local terms energy: -278.760606 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: -219.600 (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: 47904531 moves confirmed later: 53590396 all moves confirmed: 101494927 percent of confirmed moves: 12.686866 current total energy: -1376.430945 recalc. total energy: -1376.430945 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 46544939 moves confirmed later: 51588274 all moves confirmed: 98133213 percent of confirmed moves: 12.266652 current total energy: -1334.916103 recalc. total energy: -1334.916103 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 53033174 moves confirmed later: 60497872 all moves confirmed: 113531046 percent of confirmed moves: 14.191381 current total energy: -1318.806795 recalc. total energy: -1318.806795 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47714417 moves confirmed later: 53388305 all moves confirmed: 101102722 percent of confirmed moves: 12.637840 current total energy: -1249.412079 recalc. total energy: -1249.412079 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 50229506 moves confirmed later: 56727126 all moves confirmed: 106956632 percent of confirmed moves: 13.369579 current total energy: -1241.889943 recalc. total energy: -1241.889943 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 50657974 moves confirmed later: 57363433 all moves confirmed: 108021407 percent of confirmed moves: 13.502676 current total energy: -1218.883857 recalc. total energy: -1218.883857 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 53499897 moves confirmed later: 61234292 all moves confirmed: 114734189 percent of confirmed moves: 14.341774 current total energy: -1097.919183 recalc. total energy: -1097.919183 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 47716192 moves confirmed later: 53358881 all moves confirmed: 101075073 percent of confirmed moves: 12.634384 current total energy: -1075.413633 recalc. total energy: -1075.413633 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 53396474 moves confirmed later: 61063441 all moves confirmed: 114459915 percent of confirmed moves: 14.307489 current total energy: -1053.226540 recalc. total energy: -1053.226540 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 43395351 moves confirmed later: 47416779 all moves confirmed: 90812130 percent of confirmed moves: 11.351516 current total energy: -1032.871880 recalc. total energy: -1032.871880 out arg RESULTS//1/dctA-mRNA-31a6d854_01 Time of doing 8000000 iterations: 18196.846 seconds